(1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one

C25H40O4Si — CID 11661988

IUPAC(1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
SMILESC=C(C)[C@H]1[C@@H](OC)CC2=C(O[Si](C)(C)C(C)(C)C)C[C@@H]3C(O)C=C(C)C(=O)[C@]3(C)[C@@H]21
InChIInChI=1S/C25H40O4Si/c1-14(2)21-20(28-8)12-16-19(29-30(9,10)24(4,5)6)13-17-18(26)11-15(3)23(27)25(17,7)22(16)21/h11,17-18,20-22,26H,1,12-13H2,2-10H3/t17-,18?,20+,21+,22+,25+/m1/s1
InChIKeyOJKZKDYEFRNFAW-MBROWAEPSA-N
MW432.68 g/mol
LogP5.41
Rot. Bonds4

About (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one

(1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one (PubChem CID 11661988) has the molecular formula C25H40O4Si and a molecular weight of 432.68 g/mol. Its IUPAC name is (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one.

Molecular Properties

Compound Name(1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
PubChem CID11661988
Molecular FormulaC25H40O4Si
Molecular Weight432.68 g/mol
Exact Mass432.27
IUPAC Name(1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
SMILESC=C(C)[C@H]1[C@@H](OC)CC2=C(O[Si](C)(C)C(C)(C)C)C[C@@H]3C(O)C=C(C)C(=O)[C@]3(C)[C@@H]21
InChIInChI=1S/C25H40O4Si/c1-14(2)21-20(28-8)12-16-19(29-30(9,10)24(4,5)6)13-17-18(26)11-15(3)23(27)25(17,7)22(16)21/h11,17-18,20-22,26H,1,12-13H2,2-10H3/t17-,18?,20+,21+,22+,25+/m1/s1
InChIKeyOJKZKDYEFRNFAW-MBROWAEPSA-N
XLogP5.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one?
The IUPAC name of (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one (CID 11661988) is (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one.
What is the SMILES notation for (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one?
The canonical SMILES for (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one is C=C(C)[C@H]1[C@@H](OC)CC2=C(O[Si](C)(C)C(C)(C)C)C[C@@H]3C(O)C=C(C)C(=O)[C@]3(C)[C@@H]21.
What is the InChIKey of (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one?
The InChIKey is OJKZKDYEFRNFAW-MBROWAEPSA-N. The full InChI is InChI=1S/C25H40O4Si/c1-14(2)21-20(28-8)12-16-19(29-30(9,10)24(4,5)6)13-17-18(26)11-15(3)23(27)25(17,7)22(16)21/h11,17-18,20-22,26H,1,12-13H2,2-10H3/t17-,18?,20+,21+,22+,25+/m1/s1.
What are the key properties of (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one?
(1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one has a molecular weight of 432.68 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one is sourced from PubChem (CID 11661988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).