3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione

C21H30O3 — CID 177114659

IUPAC3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C(C2C=C(C)CC[C@H]2C(C)C)=C(O)C1=O
InChIInChI=1S/C21H30O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h11-13,16-17,24H,5-10H2,1-4H3/t16-,17?/m0/s1
InChIKeyFITOIPXLJSUPRA-BHWOMJMDSA-N
MW330.47 g/mol
LogP5.09
Rot. Bonds6

About 3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione

3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 177114659) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID177114659
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C(C2C=C(C)CC[C@H]2C(C)C)=C(O)C1=O
InChIInChI=1S/C21H30O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h11-13,16-17,24H,5-10H2,1-4H3/t16-,17?/m0/s1
InChIKeyFITOIPXLJSUPRA-BHWOMJMDSA-N
XLogP5.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Embelin
CID 3218
3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CID 11393311
2-Hydroxypiperitone
CID 79023
2-Hydroxy-3-isopropyl-6-methylcyclohex-2-enone
CID 108261
Rapanone
CID 100659
Avarone A
CID 452329
2-(1,5-Dimethyl-4-hexenyl)-3-hydroxy-5-methylbenzo-1,4-quinone
CID 339385
Perezone
CID 92964
Isoperezone
CID 178981
Rigidone
CID 642462
Vce-003
CID 53377584
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 44567043

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 177114659) is 3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=CC(=O)C(C2C=C(C)CC[C@H]2C(C)C)=C(O)C1=O.
What is the InChIKey of 3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is FITOIPXLJSUPRA-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H30O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h11-13,16-17,24H,5-10H2,1-4H3/t16-,17?/m0/s1.
What are the key properties of 3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione?
3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 330.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 177114659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).