(1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol

C32H50O5Si — CID 15818326

IUPAC(1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol
SMILESC=C[C@]1(O)[C@]2(C=CC[C@@H]2OCC[Si](C)(C)C)[C@H](O)C[C@@H]2C(C)(C)[C@@H](OCc3ccc(OC)cc3)CC[C@]21C
InChIInChI=1S/C32H50O5Si/c1-9-32(34)30(4)18-16-27(37-22-23-12-14-24(35-5)15-13-23)29(2,3)25(30)21-26(33)31(32)17-10-11-28(31)36-19-20-38(6,7)8/h9-10,12-15,17,25-28,33-34H,1,11,16,18-22H2,2-8H3/t25-,26-,27+,28+,30-,31-,32-/m1/s1
InChIKeyULBWPWUMSUXXAC-XJHUJQOXSA-N
MW542.83 g/mol
LogP6.37
Rot. Bonds9

About (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol

(1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol (PubChem CID 15818326) has the molecular formula C32H50O5Si and a molecular weight of 542.83 g/mol. Its IUPAC name is (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol.

Molecular Properties

Compound Name(1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol
PubChem CID15818326
Molecular FormulaC32H50O5Si
Molecular Weight542.83 g/mol
Exact Mass542.34
IUPAC Name(1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol
SMILESC=C[C@]1(O)[C@]2(C=CC[C@@H]2OCC[Si](C)(C)C)[C@H](O)C[C@@H]2C(C)(C)[C@@H](OCc3ccc(OC)cc3)CC[C@]21C
InChIInChI=1S/C32H50O5Si/c1-9-32(34)30(4)18-16-27(37-22-23-12-14-24(35-5)15-13-23)29(2,3)25(30)21-26(33)31(32)17-10-11-28(31)36-19-20-38(6,7)8/h9-10,12-15,17,25-28,33-34H,1,11,16,18-22H2,2-8H3/t25-,26-,27+,28+,30-,31-,32-/m1/s1
InChIKeyULBWPWUMSUXXAC-XJHUJQOXSA-N
XLogP6.37
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.83
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol with MolForge

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Related Compounds

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(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
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CID 53341855
(4aS,6R,8aS)-2-methoxy-1-[methoxy(trimethylsilyl)methyl]-5,5,8a-trimethyl-6-phenylmethoxy-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
CID 11070335
(1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 10928966
(3aR,4S,5S,6S,7S,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 11877256
(3aR,4S,5S,6R,7R,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 124725161
(3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol?
The IUPAC name of (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol (CID 15818326) is (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol.
What is the SMILES notation for (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol?
The canonical SMILES for (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol is C=C[C@]1(O)[C@]2(C=CC[C@@H]2OCC[Si](C)(C)C)[C@H](O)C[C@@H]2C(C)(C)[C@@H](OCc3ccc(OC)cc3)CC[C@]21C.
What is the InChIKey of (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol?
The InChIKey is ULBWPWUMSUXXAC-XJHUJQOXSA-N. The full InChI is InChI=1S/C32H50O5Si/c1-9-32(34)30(4)18-16-27(37-22-23-12-14-24(35-5)15-13-23)29(2,3)25(30)21-26(33)31(32)17-10-11-28(31)36-19-20-38(6,7)8/h9-10,12-15,17,25-28,33-34H,1,11,16,18-22H2,2-8H3/t25-,26-,27+,28+,30-,31-,32-/m1/s1.
What are the key properties of (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol?
(1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol has a molecular weight of 542.83 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol is sourced from PubChem (CID 15818326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).