(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

C25H36O7 — CID 177450228

IUPAC(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
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)OO
InChIInChI=1S/C25H36O7/c1-15-13-19(26)30-16(15)7-11-22(2,32-29)12-8-18-23(3)9-6-10-24(4)20(23)17(31-21(24)27)14-25(18,5)28/h7,11,13,16-18,20,28-29H,6,8-10,12,14H2,1-5H3/t16-,17-,18+,20+,22-,23+,24+,25+/m0/s1
InChIKeyGSHNDISVGWHAIW-FZCKDXJJSA-N
MW448.56 g/mol
LogP3.95
Rot. Bonds6

About (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

(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 (PubChem CID 177450228) 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-[(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.

Molecular Properties

Compound Name(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
PubChem CID177450228
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name(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
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)OO
InChIInChI=1S/C25H36O7/c1-15-13-19(26)30-16(15)7-11-22(2,32-29)12-8-18-23(3)9-6-10-24(4)20(23)17(31-21(24)27)14-25(18,5)28/h7,11,13,16-18,20,28-29H,6,8-10,12,14H2,1-5H3/t16-,17-,18+,20+,22-,23+,24+,25+/m0/s1
InChIKeyGSHNDISVGWHAIW-FZCKDXJJSA-N
XLogP3.95
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
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-[(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 with MolForge

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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
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
(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,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
CID 58725484
2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one
CID 101413883
[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 4995573
(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
(1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 138978682
(1S,4S,8R,9S,12R)-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-4-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one
CID 163028286

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)OO.
What is the InChIKey of (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?
The InChIKey is GSHNDISVGWHAIW-FZCKDXJJSA-N. The full InChI is InChI=1S/C25H36O7/c1-15-13-19(26)30-16(15)7-11-22(2,32-29)12-8-18-23(3)9-6-10-24(4)20(23)17(31-21(24)27)14-25(18,5)28/h7,11,13,16-18,20,28-29H,6,8-10,12,14H2,1-5H3/t16-,17-,18+,20+,22-,23+,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.56 g/mol, XLogP of 3.95, 6 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-[(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 is sourced from PubChem (CID 177450228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).