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

C28H46O4Si — CID 11540137

IUPAC(1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol
SMILESC=CC[C@]1(O)C(C)=CC(O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H](OC)[C@H](C(=C)C)[C@H]3[C@]21C
InChIInChI=1S/C28H46O4Si/c1-12-13-28(30)18(4)14-21(29)20-16-22(32-33(10,11)26(5,6)7)19-15-23(31-9)24(17(2)3)25(19)27(20,28)8/h12,14,20-21,23-25,29-30H,1-2,13,15-16H2,3-11H3/t20-,21?,23+,24+,25+,27+,28+/m1/s1
InChIKeyHRDUZYLRSOVLKI-WIOXJZNASA-N
MW474.76 g/mol
LogP6.14
Rot. Bonds6

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

(1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol (PubChem CID 11540137) has the molecular formula C28H46O4Si and a molecular weight of 474.76 g/mol. Its IUPAC name is (1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol.

Molecular Properties

Compound Name(1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol
PubChem CID11540137
Molecular FormulaC28H46O4Si
Molecular Weight474.76 g/mol
Exact Mass474.32
IUPAC Name(1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol
SMILESC=CC[C@]1(O)C(C)=CC(O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H](OC)[C@H](C(=C)C)[C@H]3[C@]21C
InChIInChI=1S/C28H46O4Si/c1-12-13-28(30)18(4)14-21(29)20-16-22(32-33(10,11)26(5,6)7)19-15-23(31-9)24(17(2)3)25(19)27(20,28)8/h12,14,20-21,23-25,29-30H,1-2,13,15-16H2,3-11H3/t20-,21?,23+,24+,25+,27+,28+/m1/s1
InChIKeyHRDUZYLRSOVLKI-WIOXJZNASA-N
XLogP6.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol?
The IUPAC name of (1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol (CID 11540137) is (1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol.
What is the SMILES notation for (1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol?
The canonical SMILES for (1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol is C=CC[C@]1(O)C(C)=CC(O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H](OC)[C@H](C(=C)C)[C@H]3[C@]21C.
What is the InChIKey of (1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol?
The InChIKey is HRDUZYLRSOVLKI-WIOXJZNASA-N. The full InChI is InChI=1S/C28H46O4Si/c1-12-13-28(30)18(4)14-21(29)20-16-22(32-33(10,11)26(5,6)7)19-15-23(31-9)24(17(2)3)25(19)27(20,28)8/h12,14,20-21,23-25,29-30H,1-2,13,15-16H2,3-11H3/t20-,21?,23+,24+,25+,27+,28+/m1/s1.
What are the key properties of (1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol?
(1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol has a molecular weight of 474.76 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol is sourced from PubChem (CID 11540137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).