2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde

C22H32O3 — CID 163001790

IUPAC2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde
SMILESCc1cc(O)c2c(c1)OC(C)(CCC1C(C=O)CCCC1(C)C)CC2
InChIInChI=1S/C22H32O3/c1-15-12-19(24)17-7-10-22(4,25-20(17)13-15)11-8-18-16(14-23)6-5-9-21(18,2)3/h12-14,16,18,24H,5-11H2,1-4H3
InChIKeyMUSVFEFVYBAZEM-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.21
Rot. Bonds4

About 2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde

2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde (PubChem CID 163001790) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde
PubChem CID163001790
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde
SMILESCc1cc(O)c2c(c1)OC(C)(CCC1C(C=O)CCCC1(C)C)CC2
InChIInChI=1S/C22H32O3/c1-15-12-19(24)17-7-10-22(4,25-20(17)13-15)11-8-18-16(14-23)6-5-9-21(18,2)3/h12-14,16,18,24H,5-11H2,1-4H3
InChIKeyMUSVFEFVYBAZEM-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-5-[2-(2,2,6-trimethylcyclohexyl)ethyl]oxolan-2-one
CID 177002568
2-methyl-2-(4-methylpent-3-enyl)-7-propyl-3,4-dihydrochromen-5-ol
CID 142555224
[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone
CID 162875840
2-[2-(dimethylamino)ethyl]-2,5,7-trimethyl-3,4-dihydrochromen-6-ol
CID 14800288
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610
(2R)-2-[2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,7-dimethylchromen-5-ol
CID 162913578
2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium
CID 18982230
2-ethyl-2,5-dimethyl-3,4-dihydrochromen-6-ol
CID 45094813
(2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
CID 162977943
6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde
CID 23633296
5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one
CID 118554454
2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate
CID 144728153

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde?
The IUPAC name of 2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde (CID 163001790) is 2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde?
The canonical SMILES for 2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde is Cc1cc(O)c2c(c1)OC(C)(CCC1C(C=O)CCCC1(C)C)CC2.
What is the InChIKey of 2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde?
The InChIKey is MUSVFEFVYBAZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-15-12-19(24)17-7-10-22(4,25-20(17)13-15)11-8-18-16(14-23)6-5-9-21(18,2)3/h12-14,16,18,24H,5-11H2,1-4H3.
What are the key properties of 2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde?
2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde has a molecular weight of 344.50 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-hydroxy-2,7-dimethyl-3,4-dihydrochromen-2-yl)ethyl]-3,3-dimethylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 163001790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).