10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

C25H34O5 — CID 74936564

IUPAC10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESCC(=CC=C1OC(=O)C=C1C)CCC1C(C)(O)CC2OC(=O)C3(C)CCCC1(C)C23
InChIInChI=1S/C25H34O5/c1-15(7-9-17-16(2)13-20(26)29-17)8-10-19-23(3)11-6-12-24(4)21(23)18(30-22(24)27)14-25(19,5)28/h7,9,13,18-19,21,28H,6,8,10-12,14H2,1-5H3
InChIKeyCXKPEHTZBXOOPO-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.61
Rot. Bonds4

About 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (PubChem CID 74936564) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.

Molecular Properties

Compound Name10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
PubChem CID74936564
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESCC(=CC=C1OC(=O)C=C1C)CCC1C(C)(O)CC2OC(=O)C3(C)CCCC1(C)C23
InChIInChI=1S/C25H34O5/c1-15(7-9-17-16(2)13-20(26)29-17)8-10-19-23(3)11-6-12-24(4)21(23)18(30-22(24)27)14-25(19,5)28/h7,9,13,18-19,21,28H,6,8,10-12,14H2,1-5H3
InChIKeyCXKPEHTZBXOOPO-UHFFFAOYSA-N
XLogP4.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-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

9-[4-hydroperoxy-3-methylidene-5-(3-methyl-5-oxo-2H-furan-2-yl)pentyl]-10-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 14108816
(1S,4R,8S,9R,10R,12R)-9-[(3R)-3-hydroperoxy-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-4-enyl]-10-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 177450228
5-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one
CID 85102409
(5Z)-5-[(E)-5-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one
CID 163012706
2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one
CID 162370944
(5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one
CID 163186628
(1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 10345090
(1R,8aS)-2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-3-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118288330
(1S,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162845938
(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
CID 177420299
(1S,3R,4R,4aS)-4-(2-hydroxyethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
CID 101113600
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The IUPAC name of 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (CID 74936564) is 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.
What is the SMILES notation for 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The canonical SMILES for 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is CC(=CC=C1OC(=O)C=C1C)CCC1C(C)(O)CC2OC(=O)C3(C)CCCC1(C)C23.
What is the InChIKey of 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The InChIKey is CXKPEHTZBXOOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5/c1-15(7-9-17-16(2)13-20(26)29-17)8-10-19-23(3)11-6-12-24(4)21(23)18(30-22(24)27)14-25(19,5)28/h7,9,13,18-19,21,28H,6,8,10-12,14H2,1-5H3.
What are the key properties of 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one has a molecular weight of 414.54 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-4,8,10-trimethyl-9-[3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is sourced from PubChem (CID 74936564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).