[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate

C32H41O7P — CID 177092893

IUPAC[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C1(OP(=O)(O)Oc2ccccc2)CCCCC1
InChIInChI=1S/C32H41O7P/c1-5-12-24-20-28(33)30(27-19-23(4)15-16-26(27)22(2)3)29(21-24)37-31(34)32(17-10-7-11-18-32)39-40(35,36)38-25-13-8-6-9-14-25/h6,8-9,13-14,19-21,26-27,33H,2,5,7,10-12,15-18H2,1,3-4H3,(H,35,36)/t26-,27+/m0/s1
InChIKeyJZMQXRJBRIFAGA-RRPNLBNLSA-N
MW568.65 g/mol
LogP8.16
Rot. Bonds10

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate (PubChem CID 177092893) has the molecular formula C32H41O7P and a molecular weight of 568.65 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate
PubChem CID177092893
Molecular FormulaC32H41O7P
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C1(OP(=O)(O)Oc2ccccc2)CCCCC1
InChIInChI=1S/C32H41O7P/c1-5-12-24-20-28(33)30(27-19-23(4)15-16-26(27)22(2)3)29(21-24)37-31(34)32(17-10-7-11-18-32)39-40(35,36)38-25-13-8-6-9-14-25/h6,8-9,13-14,19-21,26-27,33H,2,5,7,10-12,15-18H2,1,3-4H3,(H,35,36)/t26-,27+/m0/s1
InChIKeyJZMQXRJBRIFAGA-RRPNLBNLSA-N
XLogP8.16
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate?
The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate (CID 177092893) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate?
The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C1(OP(=O)(O)Oc2ccccc2)CCCCC1.
What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate?
The InChIKey is JZMQXRJBRIFAGA-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H41O7P/c1-5-12-24-20-28(33)30(27-19-23(4)15-16-26(27)22(2)3)29(21-24)37-31(34)32(17-10-7-11-18-32)39-40(35,36)38-25-13-8-6-9-14-25/h6,8-9,13-14,19-21,26-27,33H,2,5,7,10-12,15-18H2,1,3-4H3,(H,35,36)/t26-,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-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate?
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate has a molecular weight of 568.65 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-propylphenyl] 1-[hydroxy(phenoxy)phosphoryl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 177092893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).