2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate

C44H62O6 — CID 172870074

IUPAC2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(OC(=O)C(=O)Oc2cc(CCCCC)cc3c2[C@@H]2C[C@@H](C)CC[C@H]2C(C)(C)O3)c1
InChIInChI=1S/C44H62O6/c1-9-11-13-18-32-25-37(45)34(22-20-30(5)17-15-16-29(3)4)38(26-32)48-42(46)43(47)49-39-27-33(19-14-12-10-2)28-40-41(39)35-24-31(6)21-23-36(35)44(7,8)50-40/h16,20,25-28,31,35-36,45H,9-15,17-19,21-24H2,1-8H3/b30-20+/t31-,35+,36+/m0/s1
InChIKeyJWHWPGIINXMTRO-TVAAFDBVSA-N
MW686.97 g/mol
LogP11.29
Rot. Bonds15

About 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate

2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate (PubChem CID 172870074) has the molecular formula C44H62O6 and a molecular weight of 686.97 g/mol. Its IUPAC name is 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate.

Molecular Properties

Compound Name2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate
PubChem CID172870074
Molecular FormulaC44H62O6
Molecular Weight686.97 g/mol
Exact Mass686.45
IUPAC Name2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(OC(=O)C(=O)Oc2cc(CCCCC)cc3c2[C@@H]2C[C@@H](C)CC[C@H]2C(C)(C)O3)c1
InChIInChI=1S/C44H62O6/c1-9-11-13-18-32-25-37(45)34(22-20-30(5)17-15-16-29(3)4)38(26-32)48-42(46)43(47)49-39-27-33(19-14-12-10-2)28-40-41(39)35-24-31(6)21-23-36(35)44(7,8)50-40/h16,20,25-28,31,35-36,45H,9-15,17-19,21-24H2,1-8H3/b30-20+/t31-,35+,36+/m0/s1
InChIKeyJWHWPGIINXMTRO-TVAAFDBVSA-N
XLogP11.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.97
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate?
The IUPAC name of 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate (CID 172870074) is 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate.
What is the SMILES notation for 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate?
The canonical SMILES for 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate is CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(OC(=O)C(=O)Oc2cc(CCCCC)cc3c2[C@@H]2C[C@@H](C)CC[C@H]2C(C)(C)O3)c1.
What is the InChIKey of 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate?
The InChIKey is JWHWPGIINXMTRO-TVAAFDBVSA-N. The full InChI is InChI=1S/C44H62O6/c1-9-11-13-18-32-25-37(45)34(22-20-30(5)17-15-16-29(3)4)38(26-32)48-42(46)43(47)49-39-27-33(19-14-12-10-2)28-40-41(39)35-24-31(6)21-23-36(35)44(7,8)50-40/h16,20,25-28,31,35-36,45H,9-15,17-19,21-24H2,1-8H3/b30-20+/t31-,35+,36+/m0/s1.
What are the key properties of 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate?
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate has a molecular weight of 686.97 g/mol, XLogP of 11.29, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate is sourced from PubChem (CID 172870074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).