4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol

C42H50O4 — CID 172869964

IUPAC4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
SMILESCCCCCc1cc(O)c2c(c1-c1c(CCCCC)cc(O)c3c1OC(C)(C)c1ccc(C)cc1-3)OC(C)(C)c1ccc(C)cc1-2
InChIInChI=1S/C42H50O4/c1-9-11-13-15-27-23-33(43)37-29-21-25(3)17-19-31(29)41(5,6)45-39(37)35(27)36-28(16-14-12-10-2)24-34(44)38-30-22-26(4)18-20-32(30)42(7,8)46-40(36)38/h17-24,43-44H,9-16H2,1-8H3
InChIKeyQRJOXYWNXSPRJQ-UHFFFAOYSA-N
MW618.86 g/mol
LogP11.44
Rot. Bonds9

About 4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol

4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol (PubChem CID 172869964) has the molecular formula C42H50O4 and a molecular weight of 618.86 g/mol. Its IUPAC name is 4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol.

Molecular Properties

Compound Name4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
PubChem CID172869964
Molecular FormulaC42H50O4
Molecular Weight618.86 g/mol
Exact Mass618.37
IUPAC Name4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
SMILESCCCCCc1cc(O)c2c(c1-c1c(CCCCC)cc(O)c3c1OC(C)(C)c1ccc(C)cc1-3)OC(C)(C)c1ccc(C)cc1-2
InChIInChI=1S/C42H50O4/c1-9-11-13-15-27-23-33(43)37-29-21-25(3)17-19-31(29)41(5,6)45-39(37)35(27)36-28(16-14-12-10-2)24-34(44)38-30-22-26(4)18-20-32(30)42(7,8)46-40(36)38/h17-24,43-44H,9-16H2,1-8H3
InChIKeyQRJOXYWNXSPRJQ-UHFFFAOYSA-N
XLogP11.44
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
CID 166514105
6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol
CID 155575166
6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol
CID 155575218
ethane;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 142318370
6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol
CID 155575201
6,6,9-trimethylbenzo[c]chromen-1-ol
CID 21423359
3-butyl-6,6,9-trimethylbenzo[c]chromen-1-ol;3-ethyl-6,6,9-trimethylbenzo[c]chromen-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;3,6,6,9-tetramethylbenzo[c]chromen-1-ol;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 160916572
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
CID 155242166
7-hydroxy-2-methyl-8-(3-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459157
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
CID 155575258
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
The IUPAC name of 4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol (CID 172869964) is 4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol.
What is the SMILES notation for 4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
The canonical SMILES for 4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol is CCCCCc1cc(O)c2c(c1-c1c(CCCCC)cc(O)c3c1OC(C)(C)c1ccc(C)cc1-3)OC(C)(C)c1ccc(C)cc1-2.
What is the InChIKey of 4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
The InChIKey is QRJOXYWNXSPRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O4/c1-9-11-13-15-27-23-33(43)37-29-21-25(3)17-19-31(29)41(5,6)45-39(37)35(27)36-28(16-14-12-10-2)24-34(44)38-30-22-26(4)18-20-32(30)42(7,8)46-40(36)38/h17-24,43-44H,9-16H2,1-8H3.
What are the key properties of 4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol has a molecular weight of 618.86 g/mol, XLogP of 11.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol is sourced from PubChem (CID 172869964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).