(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C30H32O5 — CID 11016185

IUPAC(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32O5/c1-4-20-31-26-25(33-28-27(26)34-29(2,3)35-28)21-32-30(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h4-19,25-28H,1,20-21H2,2-3H3/t25-,26-,27-,28-/m1/s1
InChIKeyPSHCQDTVJYXMNI-BIYDSLDMSA-N
MW472.58 g/mol
LogP5.44
Rot. Bonds9

About (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 11016185) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID11016185
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32O5/c1-4-20-31-26-25(33-28-27(26)34-29(2,3)35-28)21-32-30(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h4-19,25-28H,1,20-21H2,2-3H3/t25-,26-,27-,28-/m1/s1
InChIKeyPSHCQDTVJYXMNI-BIYDSLDMSA-N
XLogP5.44
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-6-ethoxy-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 25178586
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102013121
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260
[(Z)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethenyl]-dimethyl-phenylsilane
CID 100924495
(4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one
CID 23244633
(2S,3S,4R,5R,6R)-4-phenylmethoxy-3,5-bis(prop-2-enoxy)-2-prop-2-enyl-6-(trityloxymethyl)oxane
CID 11072183
(2S,3R,4S,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxy-6-(trityloxymethyl)oxane
CID 15947732
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
2-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enamide
CID 70603323
[2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide
CID 135712955
(3aS,4S,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11292903
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 134930827

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 11016185) is (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is C=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is PSHCQDTVJYXMNI-BIYDSLDMSA-N. The full InChI is InChI=1S/C30H32O5/c1-4-20-31-26-25(33-28-27(26)34-29(2,3)35-28)21-32-30(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h4-19,25-28H,1,20-21H2,2-3H3/t25-,26-,27-,28-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 472.58 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 11016185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).