[(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate

C27H45NO6Si — CID 123138894

IUPAC[(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)C(=C[C@H](OC(N)=O)[C@@]2(C)O1)C(C)(C)CC[C@]3(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C27H45NO6Si/c1-12-23(7)16-18(29)27(31)24(8)17(15-19(32-20(28)30)25(27,9)33-23)22(5,6)13-14-26(24,21(2,3)4)34-35(10)11/h12,15,19,31,35H,1,13-14,16H2,2-11H3,(H2,28,30)/t19-,23-,24+,25+,26-,27-/m0/s1
InChIKeyIRPBDEGXKDIONO-BMDBOLHWSA-N
MW507.74 g/mol
LogP4.43
Rot. Bonds4

About [(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate

[(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate (PubChem CID 123138894) has the molecular formula C27H45NO6Si and a molecular weight of 507.74 g/mol. Its IUPAC name is [(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate.

Molecular Properties

Compound Name[(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate
PubChem CID123138894
Molecular FormulaC27H45NO6Si
Molecular Weight507.74 g/mol
Exact Mass507.30
IUPAC Name[(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)C(=C[C@H](OC(N)=O)[C@@]2(C)O1)C(C)(C)CC[C@]3(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C27H45NO6Si/c1-12-23(7)16-18(29)27(31)24(8)17(15-19(32-20(28)30)25(27,9)33-23)22(5,6)13-14-26(24,21(2,3)4)34-35(10)11/h12,15,19,31,35H,1,13-14,16H2,2-11H3,(H2,28,30)/t19-,23-,24+,25+,26-,27-/m0/s1
InChIKeyIRPBDEGXKDIONO-BMDBOLHWSA-N
XLogP4.43
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.74
LogP ≤ 54.43
H-Bond Donors ≤ 52
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,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate?
The IUPAC name of [(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate (CID 123138894) is [(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate.
What is the SMILES notation for [(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate?
The canonical SMILES for [(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)C(=C[C@H](OC(N)=O)[C@@]2(C)O1)C(C)(C)CC[C@]3(O[SiH](C)C)C(C)(C)C.
What is the InChIKey of [(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate?
The InChIKey is IRPBDEGXKDIONO-BMDBOLHWSA-N. The full InChI is InChI=1S/C27H45NO6Si/c1-12-23(7)16-18(29)27(31)24(8)17(15-19(32-20(28)30)25(27,9)33-23)22(5,6)13-14-26(24,21(2,3)4)34-35(10)11/h12,15,19,31,35H,1,13-14,16H2,2-11H3,(H2,28,30)/t19-,23-,24+,25+,26-,27-/m0/s1.
What are the key properties of [(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate?
[(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate has a molecular weight of 507.74 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,10S,10aS,10bS)-10-tert-butyl-10-dimethylsilyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-5-yl] carbamate is sourced from PubChem (CID 123138894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).