4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol

C38H40O4 — CID 164619492

IUPAC4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol
SMILESCC1=CC2c3c(CCc4ccccc4)cc(O)cc3OC(c3c(O)cc(O)cc3CCc3ccccc3)C2C(C)(C)C1
InChIInChI=1S/C38H40O4/c1-24-18-31-34-27(16-14-25-10-6-4-7-11-25)19-30(40)22-33(34)42-37(36(31)38(2,3)23-24)35-28(20-29(39)21-32(35)41)17-15-26-12-8-5-9-13-26/h4-13,18-22,31,36-37,39-41H,14-17,23H2,1-3H3
InChIKeyPKJNQYKSGHMPCP-UHFFFAOYSA-N
MW560.73 g/mol
LogP8.58
Rot. Bonds7

About 4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol

4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol (PubChem CID 164619492) has the molecular formula C38H40O4 and a molecular weight of 560.73 g/mol. Its IUPAC name is 4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol
PubChem CID164619492
Molecular FormulaC38H40O4
Molecular Weight560.73 g/mol
Exact Mass560.29
IUPAC Name4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol
SMILESCC1=CC2c3c(CCc4ccccc4)cc(O)cc3OC(c3c(O)cc(O)cc3CCc3ccccc3)C2C(C)(C)C1
InChIInChI=1S/C38H40O4/c1-24-18-31-34-27(16-14-25-10-6-4-7-11-25)19-30(40)22-33(34)42-37(36(31)38(2,3)23-24)35-28(20-29(39)21-32(35)41)17-15-26-12-8-5-9-13-26/h4-13,18-22,31,36-37,39-41H,14-17,23H2,1-3H3
InChIKeyPKJNQYKSGHMPCP-UHFFFAOYSA-N
XLogP8.58
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol?
The IUPAC name of 4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol (CID 164619492) is 4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol.
What is the SMILES notation for 4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol?
The canonical SMILES for 4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol is CC1=CC2c3c(CCc4ccccc4)cc(O)cc3OC(c3c(O)cc(O)cc3CCc3ccccc3)C2C(C)(C)C1.
What is the InChIKey of 4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol?
The InChIKey is PKJNQYKSGHMPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O4/c1-24-18-31-34-27(16-14-25-10-6-4-7-11-25)19-30(40)22-33(34)42-37(36(31)38(2,3)23-24)35-28(20-29(39)21-32(35)41)17-15-26-12-8-5-9-13-26/h4-13,18-22,31,36-37,39-41H,14-17,23H2,1-3H3.
What are the key properties of 4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol?
4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol has a molecular weight of 560.73 g/mol, XLogP of 8.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol is sourced from PubChem (CID 164619492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).