(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate

C32H42O4 — CID 24850050

IUPAC(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate
SMILESCCCCCc1cc2c(c(O)c1C(=O)OC1(C(C)C)CC=C(C)CC1)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C32H42O4/c1-8-9-10-11-23-19-26-28(24-18-22(5)12-13-25(24)31(6,7)35-26)29(33)27(23)30(34)36-32(20(2)3)16-14-21(4)15-17-32/h12-14,18-20,33H,8-11,15-17H2,1-7H3
InChIKeyCTWVUTHJMAYHKZ-UHFFFAOYSA-N
MW490.68 g/mol
LogP8.41
Rot. Bonds7

About (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate

(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate (PubChem CID 24850050) has the molecular formula C32H42O4 and a molecular weight of 490.68 g/mol. Its IUPAC name is (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate.

Molecular Properties

Compound Name(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate
PubChem CID24850050
Molecular FormulaC32H42O4
Molecular Weight490.68 g/mol
Exact Mass490.31
IUPAC Name(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate
SMILESCCCCCc1cc2c(c(O)c1C(=O)OC1(C(C)C)CC=C(C)CC1)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C32H42O4/c1-8-9-10-11-23-19-26-28(24-18-22(5)12-13-25(24)31(6,7)35-26)29(33)27(23)30(34)36-32(20(2)3)16-14-21(4)15-17-32/h12-14,18-20,33H,8-11,15-17H2,1-7H3
InChIKeyCTWVUTHJMAYHKZ-UHFFFAOYSA-N
XLogP8.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 74336895
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
CID 155242166
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
6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol
CID 155575201
(1-hydroxy-6,6,9-trimethyl-3-propylbenzo[c]chromen-2-yl)methanediol
CID 162680211
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
1-hydroxy-3,6,6,9-tetramethyl-N-propan-2-ylbenzo[c]chromene-2-carboxamide
CID 156715827
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
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
methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
CID 155575258

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate?
The IUPAC name of (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate (CID 24850050) is (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate.
What is the SMILES notation for (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate?
The canonical SMILES for (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate is CCCCCc1cc2c(c(O)c1C(=O)OC1(C(C)C)CC=C(C)CC1)-c1cc(C)ccc1C(C)(C)O2.
What is the InChIKey of (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate?
The InChIKey is CTWVUTHJMAYHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O4/c1-8-9-10-11-23-19-26-28(24-18-22(5)12-13-25(24)31(6,7)35-26)29(33)27(23)30(34)36-32(20(2)3)16-14-21(4)15-17-32/h12-14,18-20,33H,8-11,15-17H2,1-7H3.
What are the key properties of (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate?
(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate has a molecular weight of 490.68 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate is sourced from PubChem (CID 24850050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).