[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate

C37H59O7P — CID 177092669

IUPAC[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)(O)OCCCCCCCCCC)CCCC1
InChIInChI=1S/C37H59O7P/c1-6-8-10-11-12-13-14-18-24-42-45(40,41)44-37(22-16-17-23-37)36(39)43-34-27-30(19-15-9-7-2)26-33(38)35(34)32-25-29(5)20-21-31(32)28(3)4/h25-27,31-32,38H,3,6-24H2,1-2,4-5H3,(H,40,41)/t31-,32+/m0/s1
InChIKeyGJNAJRPSYDJPMA-AJQTZOPKSA-N
MW646.85 g/mol
LogP10.63
Rot. Bonds20

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate (PubChem CID 177092669) has the molecular formula C37H59O7P and a molecular weight of 646.85 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-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate
PubChem CID177092669
Molecular FormulaC37H59O7P
Molecular Weight646.85 g/mol
Exact Mass646.40
IUPAC Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)(O)OCCCCCCCCCC)CCCC1
InChIInChI=1S/C37H59O7P/c1-6-8-10-11-12-13-14-18-24-42-45(40,41)44-37(22-16-17-23-37)36(39)43-34-27-30(19-15-9-7-2)26-33(38)35(34)32-25-29(5)20-21-31(32)28(3)4/h25-27,31-32,38H,3,6-24H2,1-2,4-5H3,(H,40,41)/t31-,32+/m0/s1
InChIKeyGJNAJRPSYDJPMA-AJQTZOPKSA-N
XLogP10.63
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.85
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate
CID 177092494
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate
CID 177092910
[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] pentyl phosphate
CID 177092890
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate
CID 177092579
heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate
CID 177092504
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-1-carboxylate
CID 177092692
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate
CID 177092718
azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxycyclopropane-1-carboxylate
CID 175835086
[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate
CID 177092712
[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
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate
CID 177092640

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-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate?
The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate (CID 177092669) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-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-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate?
The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)(O)OCCCCCCCCCC)CCCC1.
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-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate?
The InChIKey is GJNAJRPSYDJPMA-AJQTZOPKSA-N. The full InChI is InChI=1S/C37H59O7P/c1-6-8-10-11-12-13-14-18-24-42-45(40,41)44-37(22-16-17-23-37)36(39)43-34-27-30(19-15-9-7-2)26-33(38)35(34)32-25-29(5)20-21-31(32)28(3)4/h25-27,31-32,38H,3,6-24H2,1-2,4-5H3,(H,40,41)/t31-,32+/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-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate?
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate has a molecular weight of 646.85 g/mol, XLogP of 10.63, 20 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-pentylphenyl] 1-[decoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 177092669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).