5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C44H58O7 — CID 162929089

IUPAC5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCCCCCC(C)C1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc(O)c(OC)c2)O4)C=CC1CCO
InChIInChI=1S/C44H58O7/c1-7-8-9-10-26(4)32-18-28(12-11-27(32)15-16-45)33-19-30-21-37(47)31(17-25(2)3)20-34(30)43-41(50-6)24-39-35(42(33)43)23-38(48)44(51-39)29-13-14-36(46)40(22-29)49-5/h11-14,20-22,24-28,32-33,38,44-48H,7-10,15-19,23H2,1-6H3
InChIKeyKUJZMCADRGKPEY-UHFFFAOYSA-N
MW698.94 g/mol
LogP9.06
Rot. Bonds13

About 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 162929089) has the molecular formula C44H58O7 and a molecular weight of 698.94 g/mol. Its IUPAC name is 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

Compound Name5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID162929089
Molecular FormulaC44H58O7
Molecular Weight698.94 g/mol
Exact Mass698.42
IUPAC Name5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCCCCCC(C)C1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc(O)c(OC)c2)O4)C=CC1CCO
InChIInChI=1S/C44H58O7/c1-7-8-9-10-26(4)32-18-28(12-11-27(32)15-16-45)33-19-30-21-37(47)31(17-25(2)3)20-34(30)43-41(50-6)24-39-35(42(33)43)23-38(48)44(51-39)29-13-14-36(46)40(22-29)49-5/h11-14,20-22,24-28,32-33,38,44-48H,7-10,15-19,23H2,1-6H3
InChIKeyKUJZMCADRGKPEY-UHFFFAOYSA-N
XLogP9.06
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.94
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The IUPAC name of 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 162929089) is 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.
What is the SMILES notation for 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The canonical SMILES for 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is CCCCCC(C)C1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc(O)c(OC)c2)O4)C=CC1CCO.
What is the InChIKey of 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The InChIKey is KUJZMCADRGKPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O7/c1-7-8-9-10-26(4)32-18-28(12-11-27(32)15-16-45)33-19-30-21-37(47)31(17-25(2)3)20-34(30)43-41(50-6)24-39-35(42(33)43)23-38(48)44(51-39)29-13-14-36(46)40(22-29)49-5/h11-14,20-22,24-28,32-33,38,44-48H,7-10,15-19,23H2,1-6H3.
What are the key properties of 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 698.94 g/mol, XLogP of 9.06, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 162929089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).