1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione

C49H43Cl5N2O8 — CID 102486679

IUPAC1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione
SMILESCOc1cc(Cl)c([C@H](OCn2c(=O)ccn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@H]4OC5(CCCCC5)O[C@H]43)c2=O)c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C49H43Cl5N2O8/c1-59-34-26-37(53)42(38(54)27-34)44(41-35(51)24-33(50)25-36(41)52)60-29-56-40(57)20-23-55(47(56)58)46-45-43(63-48(64-45)21-12-5-13-22-48)39(62-46)28-61-49(30-14-6-2-7-15-30,31-16-8-3-9-17-31)32-18-10-4-11-19-32/h2-4,6-11,14-20,23-27,39,43-46H,5,12-13,21-22,28-29H2,1H3/t39-,43-,44-,45-,46-/m1/s1
InChIKeySMKLTKIBMUQXLZ-ISQVRQMFSA-N
MW965.15 g/mol
LogP11.40
Rot. Bonds13

About 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione (PubChem CID 102486679) has the molecular formula C49H43Cl5N2O8 and a molecular weight of 965.15 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione
PubChem CID102486679
Molecular FormulaC49H43Cl5N2O8
Molecular Weight965.15 g/mol
Exact Mass962.15
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione
SMILESCOc1cc(Cl)c([C@H](OCn2c(=O)ccn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@H]4OC5(CCCCC5)O[C@H]43)c2=O)c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C49H43Cl5N2O8/c1-59-34-26-37(53)42(38(54)27-34)44(41-35(51)24-33(50)25-36(41)52)60-29-56-40(57)20-23-55(47(56)58)46-45-43(63-48(64-45)21-12-5-13-22-48)39(62-46)28-61-49(30-14-6-2-7-15-30,31-16-8-3-9-17-31)32-18-10-4-11-19-32/h2-4,6-11,14-20,23-27,39,43-46H,5,12-13,21-22,28-29H2,1H3/t39-,43-,44-,45-,46-/m1/s1
InChIKeySMKLTKIBMUQXLZ-ISQVRQMFSA-N
XLogP11.40
TPSA99.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.15
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione
CID 102486686
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 177399402
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione
CID 91201192
(2R,4R,5R,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 10010701
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 143414579
9-[(3aR,4S,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 136811101
(2R,4R,5R,6R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15693464
1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14161815
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole
CID 101350088
1-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 11433676
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,3-dihydroindole
CID 101350087

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione (CID 102486679) is 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione is COc1cc(Cl)c([C@H](OCn2c(=O)ccn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@H]4OC5(CCCCC5)O[C@H]43)c2=O)c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is SMKLTKIBMUQXLZ-ISQVRQMFSA-N. The full InChI is InChI=1S/C49H43Cl5N2O8/c1-59-34-26-37(53)42(38(54)27-34)44(41-35(51)24-33(50)25-36(41)52)60-29-56-40(57)20-23-55(47(56)58)46-45-43(63-48(64-45)21-12-5-13-22-48)39(62-46)28-61-49(30-14-6-2-7-15-30,31-16-8-3-9-17-31)32-18-10-4-11-19-32/h2-4,6-11,14-20,23-27,39,43-46H,5,12-13,21-22,28-29H2,1H3/t39-,43-,44-,45-,46-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 965.15 g/mol, XLogP of 11.40, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-(trityloxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 102486679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).