[(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane

C29H46O5SSi — CID 10602410

IUPAC[(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)C[C@H](S(=O)(=O)c2ccccc2)[C@H]2CC3(CC[C@@]2(C)/C=C\[C@@H]1O[Si](C)(C)C(C)(C)C)OCCO3
InChIInChI=1S/C29H46O5SSi/c1-26(2,3)36(7,8)34-25-14-15-28(6)16-17-29(32-18-19-33-29)20-23(28)24(21-27(25,4)5)35(30,31)22-12-10-9-11-13-22/h9-15,23-25H,16-21H2,1-8H3/b15-14-/t23-,24+,25+,28-/m1/s1
InChIKeyYUEVXQOVNXNJAF-VMBVKPMMSA-N
MW534.84 g/mol
LogP6.75
Rot. Bonds4

About [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane

[(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10602410) has the molecular formula C29H46O5SSi and a molecular weight of 534.84 g/mol. Its IUPAC name is [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10602410
Molecular FormulaC29H46O5SSi
Molecular Weight534.84 g/mol
Exact Mass534.28
IUPAC Name[(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)C[C@H](S(=O)(=O)c2ccccc2)[C@H]2CC3(CC[C@@]2(C)/C=C\[C@@H]1O[Si](C)(C)C(C)(C)C)OCCO3
InChIInChI=1S/C29H46O5SSi/c1-26(2,3)36(7,8)34-25-14-15-28(6)16-17-29(32-18-19-33-29)20-23(28)24(21-27(25,4)5)35(30,31)22-12-10-9-11-13-22/h9-15,23-25H,16-21H2,1-8H3/b15-14-/t23-,24+,25+,28-/m1/s1
InChIKeyYUEVXQOVNXNJAF-VMBVKPMMSA-N
XLogP6.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.84
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

5-(Benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide
CID 151171815
[(4'aS,5'R,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane
CID 10602409
[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane
CID 11491406
trimethyl(2-((((3E,7E,10R,11S,12R)-4,8,11,12-tetramethyl-15-methylene-10-(phenylsulfonyl)bicyclo[9.3.1]pentadeca-1(14),3,7-trien-2-yl)oxy)methoxy)ethyl)silane
CID 133083315
(9E,13E)-8-((4R,5S)-4,5-dimethyl-6-methylene-5-((phenylsulfonyl)methyl)cyclohex-1-en-1-yl)-2,2,10,14,17,17,18,18-octamethyl-5,7,16-trioxa-2,17-disilanonadeca-9,13-diene
CID 133083318
[(1R,2S,4R)-5-(benzenesulfonyl)-1-(methoxymethoxy)-4-methyl-1-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]oxy-tert-butyl-dimethylsilane
CID 71490041
10-(Benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11596092
[(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 54065799
[(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 58673001
[(3aR,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 140459708
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]ethoxy-triethylsilane
CID 173738167
[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane
CID 10530313

Frequently Asked Questions

What is the IUPAC name of [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane (CID 10602410) is [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane is CC1(C)C[C@H](S(=O)(=O)c2ccccc2)[C@H]2CC3(CC[C@@]2(C)/C=C\[C@@H]1O[Si](C)(C)C(C)(C)C)OCCO3.
What is the InChIKey of [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is YUEVXQOVNXNJAF-VMBVKPMMSA-N. The full InChI is InChI=1S/C29H46O5SSi/c1-26(2,3)36(7,8)34-25-14-15-28(6)16-17-29(32-18-19-33-29)20-23(28)24(21-27(25,4)5)35(30,31)22-12-10-9-11-13-22/h9-15,23-25H,16-21H2,1-8H3/b15-14-/t23-,24+,25+,28-/m1/s1.
What are the key properties of [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane?
[(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 534.84 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10602410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).