(1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

C25H36O5 — CID 162940543

IUPAC(1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESCC1=CC(=O)O[C@H]1C/C=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
InChIInChI=1S/C25H36O5/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/h7,13,17-19,21,28H,6,8-12,14H2,1-5H3/b15-7+/t17-,18-,19+,21-,23+,24+,25+/m0/s1
InChIKeyYSJDJCWAZGWPOS-OKLMBCSJSA-N
MW416.56 g/mol
LogP4.48
Rot. Bonds5

About (1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

(1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (PubChem CID 162940543) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.

Molecular Properties

Compound Name(1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
PubChem CID162940543
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESCC1=CC(=O)O[C@H]1C/C=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
InChIInChI=1S/C25H36O5/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/h7,13,17-19,21,28H,6,8-12,14H2,1-5H3/b15-7+/t17-,18-,19+,21-,23+,24+,25+/m0/s1
InChIKeyYSJDJCWAZGWPOS-OKLMBCSJSA-N
XLogP4.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-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,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The IUPAC name of (1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (CID 162940543) is (1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.
What is the SMILES notation for (1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The canonical SMILES for (1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is CC1=CC(=O)O[C@H]1C/C=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.
What is the InChIKey of (1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The InChIKey is YSJDJCWAZGWPOS-OKLMBCSJSA-N. The full InChI is InChI=1S/C25H36O5/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/h7,13,17-19,21,28H,6,8-12,14H2,1-5H3/b15-7+/t17-,18-,19+,21-,23+,24+,25+/m0/s1.
What are the key properties of (1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
(1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one has a molecular weight of 416.56 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S,9R,10R,12S)-10-hydroxy-4,8,10-trimethyl-9-[(E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is sourced from PubChem (CID 162940543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).