methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate

C21H34O6 — CID 45115009

IUPACmethyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate
SMILESC=C[C@]1(CO)CC(O)C2[C@]3(C)CCC[C@](C)(C(=O)OC)C3C(O)C[C@]2(C)O1
InChIInChI=1S/C21H34O6/c1-6-21(12-22)11-14(24)16-18(2)8-7-9-19(3,17(25)26-5)15(18)13(23)10-20(16,4)27-21/h6,13-16,22-24H,1,7-12H2,2-5H3/t13?,14?,15?,16?,18-,19+,20+,21-/m1/s1
InChIKeyGGZPAORYLBTVJF-LDRZPAJXSA-N
MW382.50 g/mol
LogP1.81
Rot. Bonds3

About methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate

methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate (PubChem CID 45115009) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate
PubChem CID45115009
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Namemethyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate
SMILESC=C[C@]1(CO)CC(O)C2[C@]3(C)CCC[C@](C)(C(=O)OC)C3C(O)C[C@]2(C)O1
InChIInChI=1S/C21H34O6/c1-6-21(12-22)11-14(24)16-18(2)8-7-9-19(3,17(25)26-5)15(18)13(23)10-20(16,4)27-21/h6,13-16,22-24H,1,7-12H2,2-5H3/t13?,14?,15?,16?,18-,19+,20+,21-/m1/s1
InChIKeyGGZPAORYLBTVJF-LDRZPAJXSA-N
XLogP1.81
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,3S,3aR,4S,7aR)-1-[2-(furan-3-yl)-2-oxoethyl]-3-hydroxy-2-(hydroxymethyl)-2,4,7a-trimethyl-1,3,3a,5,6,7-hexahydroindene-4-carboxylate
CID 132584534
2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
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(3-ethenyl-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)methanol
CID 14287244
[(3S,4aS,6aR,7S,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methanol
CID 162938746
[3-ethenyl-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methanol
CID 14167673
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CID 129008954
dimethyl (1R,4aS,4bR,7S,8aS,9R,9aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1,9-dicarboxylate
CID 10937733
methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 19505
methyl (1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylate
CID 101027918
(3R,4aS,6aR,7S,10aR,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
CID 100955925
methyl (1S,4aS,5S,8aR)-5-formyl-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 12967025
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11726842

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate?
The IUPAC name of methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate (CID 45115009) is methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate.
What is the SMILES notation for methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate?
The canonical SMILES for methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate is C=C[C@]1(CO)CC(O)C2[C@]3(C)CCC[C@](C)(C(=O)OC)C3C(O)C[C@]2(C)O1.
What is the InChIKey of methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate?
The InChIKey is GGZPAORYLBTVJF-LDRZPAJXSA-N. The full InChI is InChI=1S/C21H34O6/c1-6-21(12-22)11-14(24)16-18(2)8-7-9-19(3,17(25)26-5)15(18)13(23)10-20(16,4)27-21/h6,13-16,22-24H,1,7-12H2,2-5H3/t13?,14?,15?,16?,18-,19+,20+,21-/m1/s1.
What are the key properties of methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate?
methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate is sourced from PubChem (CID 45115009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).