3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one

C21H30O3 — CID 167109490

IUPAC3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one
SMILESC=C(C)C1CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)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/h11-12,16-17,20,22-23H,2,5-10H2,1,3-4H3/t16?,17-,20?/m1/s1
InChIKeyPJPZUUUVLVYLPX-OHTSDLOESA-N
MW330.47 g/mol
LogP4.80
Rot. Bonds6

About 3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one

3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one (PubChem CID 167109490) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one
PubChem CID167109490
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one
SMILESC=C(C)C1CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)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/h11-12,16-17,20,22-23H,2,5-10H2,1,3-4H3/t16?,17-,20?/m1/s1
InChIKeyPJPZUUUVLVYLPX-OHTSDLOESA-N
XLogP4.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid
CID 25007290
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol
CID 165382408
5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenol
CID 158228926
2-heptyl-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 175754935
4-hydroxy-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methylpropylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 126581927
4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methylpropylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118465242
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 135244474
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155605936
5-butyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-1,3-diene-1,3-diol
CID 155767211
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one (CID 167109490) is 3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one is C=C(C)C1CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)C(O)C1=O.
What is the InChIKey of 3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one?
The InChIKey is PJPZUUUVLVYLPX-OHTSDLOESA-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/h11-12,16-17,20,22-23H,2,5-10H2,1,3-4H3/t16?,17-,20?/m1/s1.
What are the key properties of 3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one?
3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one has a molecular weight of 330.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 167109490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).