(1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one

C29H46O6Si — CID 11135089

IUPAC(1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one
SMILESCCOC#C[C@]1(O)C(C)=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H](OC)[C@H](CCOC)[C@H]3[C@]21C
InChIInChI=1S/C29H46O6Si/c1-11-34-15-13-29(31)19(2)16-23(30)22-18-25(35-36(9,10)27(3,4)5)21-17-24(33-8)20(12-14-32-7)26(21)28(22,29)6/h16,20,22,24,26,31H,11-12,14,17-18H2,1-10H3/t20-,22+,24-,26+,28-,29-/m0/s1
InChIKeyBIXVMHIGQUNOEO-LOASEAGGSA-N
MW518.77 g/mol
LogP5.23
Rot. Bonds7

About (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one

(1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one (PubChem CID 11135089) has the molecular formula C29H46O6Si and a molecular weight of 518.77 g/mol. Its IUPAC name is (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one.

Molecular Properties

Compound Name(1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one
PubChem CID11135089
Molecular FormulaC29H46O6Si
Molecular Weight518.77 g/mol
Exact Mass518.31
IUPAC Name(1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one
SMILESCCOC#C[C@]1(O)C(C)=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H](OC)[C@H](CCOC)[C@H]3[C@]21C
InChIInChI=1S/C29H46O6Si/c1-11-34-15-13-29(31)19(2)16-23(30)22-18-25(35-36(9,10)27(3,4)5)21-17-24(33-8)20(12-14-32-7)26(21)28(22,29)6/h16,20,22,24,26,31H,11-12,14,17-18H2,1-10H3/t20-,22+,24-,26+,28-,29-/m0/s1
InChIKeyBIXVMHIGQUNOEO-LOASEAGGSA-N
XLogP5.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one?
The IUPAC name of (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one (CID 11135089) is (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one.
What is the SMILES notation for (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one?
The canonical SMILES for (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one is CCOC#C[C@]1(O)C(C)=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H](OC)[C@H](CCOC)[C@H]3[C@]21C.
What is the InChIKey of (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one?
The InChIKey is BIXVMHIGQUNOEO-LOASEAGGSA-N. The full InChI is InChI=1S/C29H46O6Si/c1-11-34-15-13-29(31)19(2)16-23(30)22-18-25(35-36(9,10)27(3,4)5)21-17-24(33-8)20(12-14-32-7)26(21)28(22,29)6/h16,20,22,24,26,31H,11-12,14,17-18H2,1-10H3/t20-,22+,24-,26+,28-,29-/m0/s1.
What are the key properties of (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one?
(1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one has a molecular weight of 518.77 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethoxyethynyl)-9-hydroxy-2-methoxy-1-(2-methoxyethyl)-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalen-6-one is sourced from PubChem (CID 11135089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).