[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate

C31H41O8P — CID 177092637

IUPAC[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OC(C)OP(=O)(O)OCc1ccccc1
InChIInChI=1S/C31H41O8P/c1-6-7-9-14-25-18-28(32)30(27-17-22(4)15-16-26(27)21(2)3)29(19-25)38-31(33)37-23(5)39-40(34,35)36-20-24-12-10-8-11-13-24/h8,10-13,17-19,23,26-27,32H,2,6-7,9,14-16,20H2,1,3-5H3,(H,34,35)/t23?,26-,27+/m0/s1
InChIKeyZVABXTFQVKBCQA-AUHZSHLXSA-N
MW572.64 g/mol
LogP8.34
Rot. Bonds13

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate (PubChem CID 177092637) has the molecular formula C31H41O8P and a molecular weight of 572.64 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate.

Molecular Properties

Compound Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate
PubChem CID177092637
Molecular FormulaC31H41O8P
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OC(C)OP(=O)(O)OCc1ccccc1
InChIInChI=1S/C31H41O8P/c1-6-7-9-14-25-18-28(32)30(27-17-22(4)15-16-26(27)21(2)3)29(19-25)38-31(33)37-23(5)39-40(34,35)36-20-24-12-10-8-11-13-24/h8,10-13,17-19,23,26-27,32H,2,6-7,9,14-16,20H2,1,3-5H3,(H,34,35)/t23?,26-,27+/m0/s1
InChIKeyZVABXTFQVKBCQA-AUHZSHLXSA-N
XLogP8.34
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate?
The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate (CID 177092637) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate.
What is the SMILES notation for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate?
The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OC(C)OP(=O)(O)OCc1ccccc1.
What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate?
The InChIKey is ZVABXTFQVKBCQA-AUHZSHLXSA-N. The full InChI is InChI=1S/C31H41O8P/c1-6-7-9-14-25-18-28(32)30(27-17-22(4)15-16-26(27)21(2)3)29(19-25)38-31(33)37-23(5)39-40(34,35)36-20-24-12-10-8-11-13-24/h8,10-13,17-19,23,26-27,32H,2,6-7,9,14-16,20H2,1,3-5H3,(H,34,35)/t23?,26-,27+/m0/s1.
What are the key properties of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate?
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate has a molecular weight of 572.64 g/mol, XLogP of 8.34, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate is sourced from PubChem (CID 177092637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).