1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol

C20H34O2 — CID 85159507

IUPAC1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
SMILESCC(C)=CCCC1(C)C2CCC(C)(O)C3CCC(C)(O)C3C21
InChIInChI=1S/C20H34O2/c1-13(2)7-6-10-18(3)14-8-11-19(4,21)15-9-12-20(5,22)17(15)16(14)18/h7,14-17,21-22H,6,8-12H2,1-5H3
InChIKeyHZVXIPOSUMMSSZ-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.31
Rot. Bonds3

About 1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol

1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol (PubChem CID 85159507) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol.

Molecular Properties

Compound Name1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
PubChem CID85159507
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
SMILESCC(C)=CCCC1(C)C2CCC(C)(O)C3CCC(C)(O)C3C21
InChIInChI=1S/C20H34O2/c1-13(2)7-6-10-18(3)14-8-11-19(4,21)15-9-12-20(5,22)17(15)16(14)18/h7,14-17,21-22H,6,8-12H2,1-5H3
InChIKeyHZVXIPOSUMMSSZ-UHFFFAOYSA-N
XLogP4.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,1aR,4R,4aS,7R,7aS,7bR)-1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 10494901
(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
2,5-dimethyl-5-(4-methylpent-3-enyl)bicyclo[4.1.0]heptan-2-ol
CID 85361278
(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
CID 101410501
(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
CID 146157343
1,6-dimethyl-4-(6-methylhept-5-en-2-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 14707361
(1R,3aS,4S,7R,8aR)-1,4-dimethyl-7-(6-methylhepta-1,5-dien-2-yl)-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
CID 162846564
(1S,4aS,5R,8S,8aR)-2,5-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-4,4a,6,7,8,8a-hexahydro-1H-naphthalene-1,5-diol
CID 102060692
(6R,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
CID 56928116
2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate
CID 163023246
(2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid
CID 177447675

Frequently Asked Questions

What is the IUPAC name of 1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol?
The IUPAC name of 1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol (CID 85159507) is 1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol.
What is the SMILES notation for 1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol?
The canonical SMILES for 1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol is CC(C)=CCCC1(C)C2CCC(C)(O)C3CCC(C)(O)C3C21.
What is the InChIKey of 1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol?
The InChIKey is HZVXIPOSUMMSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-13(2)7-6-10-18(3)14-8-11-19(4,21)15-9-12-20(5,22)17(15)16(14)18/h7,14-17,21-22H,6,8-12H2,1-5H3.
What are the key properties of 1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol?
1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol has a molecular weight of 306.49 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol is sourced from PubChem (CID 85159507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).