(3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one

C38H54O6Si — CID 11445061

IUPAC(3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one
SMILESCC1=C[C@H]2CO[C@]3(CCCO3)C(=O)[C@@]2(C(COCc2ccccc2)COCc2ccccc2)C[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H54O6Si/c1-29-22-33-28-43-38(19-13-20-42-38)35(39)37(33,23-32(29)18-21-44-45(5,6)36(2,3)4)34(26-40-24-30-14-9-7-10-15-30)27-41-25-31-16-11-8-12-17-31/h7-12,14-17,22,32-34H,13,18-21,23-28H2,1-6H3/t32-,33+,37+,38-/m1/s1
InChIKeyLRRNAVUQTAEXAJ-MUBDLGOHSA-N
MW634.93 g/mol
LogP8.12
Rot. Bonds13

About (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one

(3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one (PubChem CID 11445061) has the molecular formula C38H54O6Si and a molecular weight of 634.93 g/mol. Its IUPAC name is (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one.

Molecular Properties

Compound Name(3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one
PubChem CID11445061
Molecular FormulaC38H54O6Si
Molecular Weight634.93 g/mol
Exact Mass634.37
IUPAC Name(3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one
SMILESCC1=C[C@H]2CO[C@]3(CCCO3)C(=O)[C@@]2(C(COCc2ccccc2)COCc2ccccc2)C[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H54O6Si/c1-29-22-33-28-43-38(19-13-20-42-38)35(39)37(33,23-32(29)18-21-44-45(5,6)36(2,3)4)34(26-40-24-30-14-9-7-10-15-30)27-41-25-31-16-11-8-12-17-31/h7-12,14-17,22,32-34H,13,18-21,23-28H2,1-6H3/t32-,33+,37+,38-/m1/s1
InChIKeyLRRNAVUQTAEXAJ-MUBDLGOHSA-N
XLogP8.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.93
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one with MolForge

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Related Compounds

(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one
CID 11284839
1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
CID 11763323
(E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
CID 14262213
1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one
CID 102331939
ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate
CID 132576245
1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one
CID 134879195
(4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one
CID 134903463
[(2S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]-[(2R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanone
CID 134931209
(4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one
CID 134945795
methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate
CID 134971802
1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
CID 135009927
(2R,3R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[(1S)-1-methoxy-3-phenylmethoxypropyl]-4,4,8-trimethyl-3-prop-2-enoxy-1,10-dioxaspiro[4.5]decan-7-one
CID 135055286

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one?
The IUPAC name of (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one (CID 11445061) is (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one.
What is the SMILES notation for (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one?
The canonical SMILES for (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one is CC1=C[C@H]2CO[C@]3(CCCO3)C(=O)[C@@]2(C(COCc2ccccc2)COCc2ccccc2)C[C@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one?
The InChIKey is LRRNAVUQTAEXAJ-MUBDLGOHSA-N. The full InChI is InChI=1S/C38H54O6Si/c1-29-22-33-28-43-38(19-13-20-42-38)35(39)37(33,23-32(29)18-21-44-45(5,6)36(2,3)4)34(26-40-24-30-14-9-7-10-15-30)27-41-25-31-16-11-8-12-17-31/h7-12,14-17,22,32-34H,13,18-21,23-28H2,1-6H3/t32-,33+,37+,38-/m1/s1.
What are the key properties of (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one?
(3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one has a molecular weight of 634.93 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one is sourced from PubChem (CID 11445061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).