1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one

C28H46O5 — CID 163040898

IUPAC1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one
SMILESC=C1CCCC2(C)OCC(C)C3CC(O)(C(=O)CCCCCCC)C(C)(O)C4C(C1)OC2C34
InChIInChI=1S/C28H46O5/c1-6-7-8-9-10-13-22(29)28(31)16-20-19(3)17-32-26(4)14-11-12-18(2)15-21-24(27(28,5)30)23(20)25(26)33-21/h19-21,23-25,30-31H,2,6-17H2,1,3-5H3
InChIKeyOTRIFEDLHGALEL-UHFFFAOYSA-N
MW462.67 g/mol
LogP4.97
Rot. Bonds7

About 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one

1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one (PubChem CID 163040898) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one.

Molecular Properties

Compound Name1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one
PubChem CID163040898
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one
SMILESC=C1CCCC2(C)OCC(C)C3CC(O)(C(=O)CCCCCCC)C(C)(O)C4C(C1)OC2C34
InChIInChI=1S/C28H46O5/c1-6-7-8-9-10-13-22(29)28(31)16-20-19(3)17-32-26(4)14-11-12-18(2)15-21-24(27(28,5)30)23(20)25(26)33-21/h19-21,23-25,30-31H,2,6-17H2,1,3-5H3
InChIKeyOTRIFEDLHGALEL-UHFFFAOYSA-N
XLogP4.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-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

[(1R,2R,3S,4R,7R,8S,12S,17R)-4-hydroxy-4,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
CID 134827982
[(2S,3R,4R,8R,11S,12R)-4,14-dihydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
CID 163019125
[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-4-hydroxy-4,8,11-trimethyl-15-methylidene-12-octanoyloxy-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-14-yl] octanoate
CID 163126329
[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
CID 163129705
(3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate
CID 163067309
1-(1-hydroxycyclohexyl)tridecan-1-one
CID 103449729
1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)octan-1-one
CID 122136542
1-(1-aminocyclobutyl)octan-1-one
CID 116598372
[(1S,5R,7S,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 42619010
1-(1-aminocyclopropyl)tridecan-1-one
CID 116576674
1-(2-methylcyclopentyl)heptan-1-one
CID 107186756
1-(2-methylcyclopentyl)decan-1-one
CID 107186745

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one?
The IUPAC name of 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one (CID 163040898) is 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one.
What is the SMILES notation for 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one?
The canonical SMILES for 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one is C=C1CCCC2(C)OCC(C)C3CC(O)(C(=O)CCCCCCC)C(C)(O)C4C(C1)OC2C34.
What is the InChIKey of 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one?
The InChIKey is OTRIFEDLHGALEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-6-7-8-9-10-13-22(29)28(31)16-20-19(3)17-32-26(4)14-11-12-18(2)15-21-24(27(28,5)30)23(20)25(26)33-21/h19-21,23-25,30-31H,2,6-17H2,1,3-5H3.
What are the key properties of 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one?
1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one has a molecular weight of 462.67 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one is sourced from PubChem (CID 163040898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).