(1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one

C15H22O4 — CID 3035875

IUPAC(1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one
SMILESC=C(C)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@@]23C(=O)O[C@@H]1[C@@H]3O
InChIInChI=1S/C15H22O4/c1-8(2)9-4-6-14(3)10(16)5-7-15(14)12(17)11(9)19-13(15)18/h9-12,16-17H,1,4-7H2,2-3H3/t9-,10+,11+,12+,14-,15-/m1/s1
InChIKeyZWKJYFGQYZANRE-YRLDTQBMSA-N
MW266.34 g/mol
LogP1.41
Rot. Bonds1

About (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one

(1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one (PubChem CID 3035875) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one.

Molecular Properties

Compound Name(1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one
PubChem CID3035875
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one
SMILESC=C(C)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@@]23C(=O)O[C@@H]1[C@@H]3O
InChIInChI=1S/C15H22O4/c1-8(2)9-4-6-14(3)10(16)5-7-15(14)12(17)11(9)19-13(15)18/h9-12,16-17H,1,4-7H2,2-3H3/t9-,10+,11+,12+,14-,15-/m1/s1
InChIKeyZWKJYFGQYZANRE-YRLDTQBMSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one with MolForge

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Related Compounds

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(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide
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Isolipidiol
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Solstitialin
CID 100715
Solstitialin A 13-acetate
CID 100716
(3aS,6S,6aR,7R,9aS,9bR)-6a,7-dihydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
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Solstitialin deriv 4700
CID 336809
4,8-Dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 14589527

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one?
The IUPAC name of (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one (CID 3035875) is (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one.
What is the SMILES notation for (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one?
The canonical SMILES for (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one is C=C(C)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@@]23C(=O)O[C@@H]1[C@@H]3O.
What is the InChIKey of (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one?
The InChIKey is ZWKJYFGQYZANRE-YRLDTQBMSA-N. The full InChI is InChI=1S/C15H22O4/c1-8(2)9-4-6-14(3)10(16)5-7-15(14)12(17)11(9)19-13(15)18/h9-12,16-17H,1,4-7H2,2-3H3/t9-,10+,11+,12+,14-,15-/m1/s1.
What are the key properties of (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one?
(1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one has a molecular weight of 266.34 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8R,9S,12R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one is sourced from PubChem (CID 3035875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).