(1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 163193731

IUPAC(1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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(CC[C@@H]1[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H](C[C@@]1(C)O)[C@H]23)[C@@H](C[C@@H]1OC(=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/t16-,17+,18-,19+,21+,23+,24+,25+/m0/s1
InChIKeyVBKKSBRTJDTAKU-POKACEKMSA-N
MW448.56 g/mol
LogP3.95
Rot. Bonds7

About (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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

(1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 163193731) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 Name(1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 CID163193731
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name(1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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(CC[C@@H]1[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H](C[C@@]1(C)O)[C@H]23)[C@@H](C[C@@H]1OC(=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/t16-,17+,18-,19+,21+,23+,24+,25+/m0/s1
InChIKeyVBKKSBRTJDTAKU-POKACEKMSA-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'}

Analyze (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 163193731) is (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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(CC[C@@H]1[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H](C[C@@]1(C)O)[C@H]23)[C@@H](C[C@@H]1OC(=O)C=C1C)OO.
What is the InChIKey of (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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-POKACEKMSA-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/t16-,17+,18-,19+,21+,23+,24+,25+/m0/s1.
What are the key properties of (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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?
(1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 (1S,4R,8S,9R,10R,12R)-9-[(4R)-4-hydroperoxy-3-methylidene-5-[(2S)-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 163193731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).