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

C25H36O7 — CID 14108816

IUPAC9-[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
SMILESC=C(CCC1C(C)(O)CC2OC(=O)C3(C)CCCC1(C)C23)C(CC1OC(=O)C=C1C)OO
InChIInChI=1S/C25H36O7/c1-14(17(32-29)12-16-15(2)11-20(26)30-16)7-8-19-23(3)9-6-10-24(4)21(23)18(31-22(24)27)13-25(19,5)28/h11,16-19,21,28-29H,1,6-10,12-13H2,2-5H3
InChIKeyVBKKSBRTJDTAKU-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.95
Rot. Bonds7

About 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

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 (PubChem CID 14108816) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID14108816
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name9-[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
SMILESC=C(CCC1C(C)(O)CC2OC(=O)C3(C)CCCC1(C)C23)C(CC1OC(=O)C=C1C)OO
InChIInChI=1S/C25H36O7/c1-14(17(32-29)12-16-15(2)11-20(26)30-16)7-8-19-23(3)9-6-10-24(4)21(23)18(31-22(24)27)13-25(19,5)28/h11,16-19,21,28-29H,1,6-10,12-13H2,2-5H3
InChIKeyVBKKSBRTJDTAKU-UHFFFAOYSA-N
XLogP3.95
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(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
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
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
2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate
CID 122706594
(2R,4S,10S,14S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 21148114
(1S,10S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 59954398
2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one
CID 101413883
(1S,2S,3R,5S,8R,9R,10R,13R,17S)-3,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
CID 163023842
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCC1C(C)(O)CC2OC(=O)C3(C)CCCC1(C)C23)C(CC1OC(=O)C=C1C)OO.
What is the InChIKey of 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?
The InChIKey is VBKKSBRTJDTAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O7/c1-14(17(32-29)12-16-15(2)11-20(26)30-16)7-8-19-23(3)9-6-10-24(4)21(23)18(31-22(24)27)13-25(19,5)28/h11,16-19,21,28-29H,1,6-10,12-13H2,2-5H3.
What are the key properties of 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?
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 has a molecular weight of 448.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14108816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).