[(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol

C30H50O3 — CID 100936705

IUPAC[(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol
SMILESC[C@H]1CCCC(C)(C)[C@H]2C=C(CO)CC[C@]21O[C@@]12CCC(CO)=C[C@@H]1C(C)(C)CCC[C@@H]2C
InChIInChI=1S/C30H50O3/c1-21-9-7-13-27(3,4)25-17-23(19-31)11-15-29(21,25)33-30-16-12-24(20-32)18-26(30)28(5,6)14-8-10-22(30)2/h17-18,21-22,25-26,31-32H,7-16,19-20H2,1-6H3/t21-,22-,25+,26+,29+,30+/m0/s1
InChIKeyFFMWOMGSIICTOY-SOXAYEJESA-N
MW458.73 g/mol
LogP6.83
Rot. Bonds4

About [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol

[(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol (PubChem CID 100936705) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol.

Molecular Properties

Compound Name[(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol
PubChem CID100936705
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name[(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol
SMILESC[C@H]1CCCC(C)(C)[C@H]2C=C(CO)CC[C@]21O[C@@]12CCC(CO)=C[C@@H]1C(C)(C)CCC[C@@H]2C
InChIInChI=1S/C30H50O3/c1-21-9-7-13-27(3,4)25-17-23(19-31)11-15-29(21,25)33-30-16-12-24(20-32)18-26(30)28(5,6)14-8-10-22(30)2/h17-18,21-22,25-26,31-32H,7-16,19-20H2,1-6H3/t21-,22-,25+,26+,29+,30+/m0/s1
InChIKeyFFMWOMGSIICTOY-SOXAYEJESA-N
XLogP6.83
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol?
The IUPAC name of [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol (CID 100936705) is [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol.
What is the SMILES notation for [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol?
The canonical SMILES for [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol is C[C@H]1CCCC(C)(C)[C@H]2C=C(CO)CC[C@]21O[C@@]12CCC(CO)=C[C@@H]1C(C)(C)CCC[C@@H]2C.
What is the InChIKey of [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol?
The InChIKey is FFMWOMGSIICTOY-SOXAYEJESA-N. The full InChI is InChI=1S/C30H50O3/c1-21-9-7-13-27(3,4)25-17-23(19-31)11-15-29(21,25)33-30-16-12-24(20-32)18-26(30)28(5,6)14-8-10-22(30)2/h17-18,21-22,25-26,31-32H,7-16,19-20H2,1-6H3/t21-,22-,25+,26+,29+,30+/m0/s1.
What are the key properties of [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol?
[(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol has a molecular weight of 458.73 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol is sourced from PubChem (CID 100936705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).