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

C44H64O6 — CID 172870027

IUPAC2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
SMILESCCCCCc1cc(OC(=O)C(=O)Oc2cc(CCCCC)cc(O)c2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)C[C@@H]21
InChIInChI=1S/C44H64O6/c1-9-11-13-15-30-23-36(45)40(33-21-28(5)17-19-32(33)27(3)4)37(24-30)48-42(46)43(47)49-38-25-31(16-14-12-10-2)26-39-41(38)34-22-29(6)18-20-35(34)44(7,8)50-39/h23-29,32-35,45H,9-22H2,1-8H3/t28-,29+,32+,33-,34-,35-/m1/s1
InChIKeyFAFMRRQHIBAWQT-IBPIJWBLSA-N
MW688.99 g/mol
LogP11.24
Rot. Bonds12

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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate (PubChem CID 172870027) has the molecular formula C44H64O6 and a molecular weight of 688.99 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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
PubChem CID172870027
Molecular FormulaC44H64O6
Molecular Weight688.99 g/mol
Exact Mass688.47
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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
SMILESCCCCCc1cc(OC(=O)C(=O)Oc2cc(CCCCC)cc(O)c2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)C[C@@H]21
InChIInChI=1S/C44H64O6/c1-9-11-13-15-30-23-36(45)40(33-21-28(5)17-19-32(33)27(3)4)37(24-30)48-42(46)43(47)49-38-25-31(16-14-12-10-2)26-39-41(38)34-22-29(6)18-20-35(34)44(7,8)50-39/h23-29,32-35,45H,9-22H2,1-8H3/t28-,29+,32+,33-,34-,35-/m1/s1
InChIKeyFAFMRRQHIBAWQT-IBPIJWBLSA-N
XLogP11.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.99
LogP ≤ 511.24
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': '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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate (CID 172870027) 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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate is CCCCCc1cc(OC(=O)C(=O)Oc2cc(CCCCC)cc(O)c2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)C[C@@H]21.
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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate?
The InChIKey is FAFMRRQHIBAWQT-IBPIJWBLSA-N. The full InChI is InChI=1S/C44H64O6/c1-9-11-13-15-30-23-36(45)40(33-21-28(5)17-19-32(33)27(3)4)37(24-30)48-42(46)43(47)49-38-25-31(16-14-12-10-2)26-39-41(38)34-22-29(6)18-20-35(34)44(7,8)50-39/h23-29,32-35,45H,9-22H2,1-8H3/t28-,29+,32+,33-,34-,35-/m1/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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate has a molecular weight of 688.99 g/mol, XLogP of 11.24, 12 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-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate is sourced from PubChem (CID 172870027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).