7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one

C31H44O4 — CID 85110018

IUPAC7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one
SMILESCC(C)=CCCC(C)=CCC12CC=C(C)C3CC4C(C)(C)OC(=C(CC=C(C)C)C1=O)C4(O)C32O
InChIInChI=1S/C31H44O4/c1-19(2)10-9-11-21(5)14-16-29-17-15-22(6)24-18-25-28(7,8)35-27(30(25,33)31(24,29)34)23(26(29)32)13-12-20(3)4/h10,12,14-15,24-25,33-34H,9,11,13,16-18H2,1-8H3
InChIKeyHZWODYNDACKNRH-UHFFFAOYSA-N
MW480.69 g/mol
LogP6.51
Rot. Bonds7

About 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one

7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one (PubChem CID 85110018) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one.

Molecular Properties

Compound Name7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one
PubChem CID85110018
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one
SMILESCC(C)=CCCC(C)=CCC12CC=C(C)C3CC4C(C)(C)OC(=C(CC=C(C)C)C1=O)C4(O)C32O
InChIInChI=1S/C31H44O4/c1-19(2)10-9-11-21(5)14-16-29-17-15-22(6)24-18-25-28(7,8)35-27(30(25,33)31(24,29)34)23(26(29)32)13-12-20(3)4/h10,12,14-15,24-25,33-34H,9,11,13,16-18H2,1-8H3
InChIKeyHZWODYNDACKNRH-UHFFFAOYSA-N
XLogP6.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one with MolForge

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Related Compounds

8-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,7-dione
CID 78200714
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione
CID 89216286
(1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11798003
(1R,10R,14R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-5',15,15-trimethyl-4-(3-methylbut-2-enyl)spiro[2,16-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7,11-tetraene-17,2'-3H-pyran]-6',9-dione
CID 25208607
(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 139031176
(2R,13S,15S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 18293420
(1R,4S,8R,10R)-8-benzoyl-1-(3,7-dimethylocta-2,6-dienyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-10-(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
CID 162805218
(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 163184062
4,6,6-trimethyl-5-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)cyclohex-3-en-1-ol
CID 78412146
(2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione
CID 162890487
2-bromo-5,6-dimethyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione
CID 11040143

Frequently Asked Questions

What is the IUPAC name of 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one?
The IUPAC name of 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one (CID 85110018) is 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one.
What is the SMILES notation for 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one?
The canonical SMILES for 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one is CC(C)=CCCC(C)=CCC12CC=C(C)C3CC4C(C)(C)OC(=C(CC=C(C)C)C1=O)C4(O)C32O.
What is the InChIKey of 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one?
The InChIKey is HZWODYNDACKNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-19(2)10-9-11-21(5)14-16-29-17-15-22(6)24-18-25-28(7,8)35-27(30(25,33)31(24,29)34)23(26(29)32)13-12-20(3)4/h10,12,14-15,24-25,33-34H,9,11,13,16-18H2,1-8H3.
What are the key properties of 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one?
7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one has a molecular weight of 480.69 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,7-dimethylocta-2,6-dienyl)-12,13-dihydroxy-2,2,10-trimethyl-5-(3-methylbut-2-enyl)-3-oxatetracyclo[9.2.1.04,13.07,12]tetradeca-4,9-dien-6-one is sourced from PubChem (CID 85110018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).