6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one

C25H38O4 — CID 85115403

IUPAC6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
SMILESCC(C)=CCCC(C)C1(O)CCC2(C)CC3C4C(=CCC21)C(=O)OC4CC3(C)O
InChIInChI=1S/C25H38O4/c1-15(2)7-6-8-16(3)25(28)12-11-23(4)13-18-21-17(9-10-20(23)25)22(26)29-19(21)14-24(18,5)27/h7,9,16,18-21,27-28H,6,8,10-14H2,1-5H3
InChIKeyQQIDJUCXUQXXFU-UHFFFAOYSA-N
MW402.58 g/mol
LogP4.55
Rot. Bonds4

About 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one

6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one (PubChem CID 85115403) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one.

Molecular Properties

Compound Name6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
PubChem CID85115403
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
SMILESCC(C)=CCCC(C)C1(O)CCC2(C)CC3C4C(=CCC21)C(=O)OC4CC3(C)O
InChIInChI=1S/C25H38O4/c1-15(2)7-6-8-16(3)25(28)12-11-23(4)13-18-21-17(9-10-20(23)25)22(26)29-19(21)14-24(18,5)27/h7,9,16,18-21,27-28H,6,8,10-14H2,1-5H3
InChIKeyQQIDJUCXUQXXFU-UHFFFAOYSA-N
XLogP4.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,12-dihydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
CID 76521997
15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
CID 162815747
(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one
CID 162873867
[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10784766
(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 163104079
(1R,3S,7R,8E,11R,12S)-12-hydroxy-12-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 162655768
(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
(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 171120076
(1S,5S)-1-[(2R)-6-methylhept-5-en-2-yl]-4-methylidenebicyclo[3.1.0]hexane
CID 91753589
(1R,3S,4R,7S,8E,11R)-4-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carbaldehyde
CID 101201587
(1S,7S,10S,11R,12S)-10-hydroxy-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-4-en-3-one
CID 59131299
(1S,5S)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hexane
CID 164667457

Frequently Asked Questions

What is the IUPAC name of 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The IUPAC name of 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one (CID 85115403) is 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one.
What is the SMILES notation for 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The canonical SMILES for 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one is CC(C)=CCCC(C)C1(O)CCC2(C)CC3C4C(=CCC21)C(=O)OC4CC3(C)O.
What is the InChIKey of 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The InChIKey is QQIDJUCXUQXXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-15(2)7-6-8-16(3)25(28)12-11-23(4)13-18-21-17(9-10-20(23)25)22(26)29-19(21)14-24(18,5)27/h7,9,16,18-21,27-28H,6,8,10-14H2,1-5H3.
What are the key properties of 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one has a molecular weight of 402.58 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one is sourced from PubChem (CID 85115403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).