(4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one

C28H48O4Si — CID 58601704

IUPAC(4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one
SMILES[2H]C1([2H])C[C@]2(C)C(=C(OC)C[C@@]3(C)[C@@H]4C[C@@H](C)C[C@@H](C)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]32)C(=O)O1
InChIInChI=1S/C28H48O4Si/c1-17-13-18(2)19-15-21(32-33(9,10)26(3,4)5)24-27(6)11-12-31-25(29)23(27)22(30-8)16-28(24,7)20(19)14-17/h17-21,24H,11-16H2,1-10H3/t17-,18+,19+,20+,21-,24+,27+,28-/m0/s1/i12D2
InChIKeyHZCLQFFTLJCXJA-VUOVOICXSA-N
MW478.79 g/mol
LogP6.96
Rot. Bonds3

About (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one

(4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one (PubChem CID 58601704) has the molecular formula C28H48O4Si and a molecular weight of 478.79 g/mol. Its IUPAC name is (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one.

Molecular Properties

Compound Name(4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one
PubChem CID58601704
Molecular FormulaC28H48O4Si
Molecular Weight478.79 g/mol
Exact Mass478.34
IUPAC Name(4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one
SMILES[2H]C1([2H])C[C@]2(C)C(=C(OC)C[C@@]3(C)[C@@H]4C[C@@H](C)C[C@@H](C)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]32)C(=O)O1
InChIInChI=1S/C28H48O4Si/c1-17-13-18(2)19-15-21(32-33(9,10)26(3,4)5)24-27(6)11-12-31-25(29)23(27)22(30-8)16-28(24,7)20(19)14-17/h17-21,24H,11-16H2,1-10H3/t17-,18+,19+,20+,21-,24+,27+,28-/m0/s1/i12D2
InChIKeyHZCLQFFTLJCXJA-VUOVOICXSA-N
XLogP6.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one?
The IUPAC name of (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one (CID 58601704) is (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one.
What is the SMILES notation for (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one?
The canonical SMILES for (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one is [2H]C1([2H])C[C@]2(C)C(=C(OC)C[C@@]3(C)[C@@H]4C[C@@H](C)C[C@@H](C)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]32)C(=O)O1.
What is the InChIKey of (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one?
The InChIKey is HZCLQFFTLJCXJA-VUOVOICXSA-N. The full InChI is InChI=1S/C28H48O4Si/c1-17-13-18(2)19-15-21(32-33(9,10)26(3,4)5)24-27(6)11-12-31-25(29)23(27)22(30-8)16-28(24,7)20(19)14-17/h17-21,24H,11-16H2,1-10H3/t17-,18+,19+,20+,21-,24+,27+,28-/m0/s1/i12D2.
What are the key properties of (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one?
(4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one has a molecular weight of 478.79 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,5S,6aR,7R,9S,10aR,10bS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dideuterio-12-methoxy-4a,7,9,10b-tetramethyl-4b,5,6,6a,7,8,9,10,10a,11-decahydro-4H-naphtho[2,1-f]isochromen-1-one is sourced from PubChem (CID 58601704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).