(1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one

C15H24O4 — CID 162945818

IUPAC(1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one
SMILESCC(C)[C@@H]1[C@@H]2C[C@H](C)[C@H]3CC(=O)[C@@](C)(O)[C@@H](O2)[C@]31O
InChIInChI=1S/C15H24O4/c1-7(2)12-10-5-8(3)9-6-11(16)14(4,17)13(19-10)15(9,12)18/h7-10,12-13,17-18H,5-6H2,1-4H3/t8-,9+,10-,12+,13+,14+,15-/m0/s1
InChIKeyLGEGLDZRKDLSPY-NMLLYJJUSA-N
MW268.35 g/mol
LogP1.14
Rot. Bonds1

About (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one

(1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one (PubChem CID 162945818) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one.

Molecular Properties

Compound Name(1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one
PubChem CID162945818
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one
SMILESCC(C)[C@@H]1[C@@H]2C[C@H](C)[C@H]3CC(=O)[C@@](C)(O)[C@@H](O2)[C@]31O
InChIInChI=1S/C15H24O4/c1-7(2)12-10-5-8(3)9-6-11(16)14(4,17)13(19-10)15(9,12)18/h7-10,12-13,17-18H,5-6H2,1-4H3/t8-,9+,10-,12+,13+,14+,15-/m0/s1
InChIKeyLGEGLDZRKDLSPY-NMLLYJJUSA-N
XLogP1.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one with MolForge

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Launch Full Analysis

Related Compounds

Drummondone A
CID 355979
(3R,3aS,6R,6aS,9S,10R,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
CID 21593295
(3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione
CID 11437049
Arteannuin M
CID 21593315
(3R,6R,6aS,9S,10R,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
CID 101122310
(3R,3aR,5aR,9S,9aR,9bS)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione
CID 101437947
Zosteropenilline E
CID 139590441
Rigidoporone B
CID 146682518
(1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione
CID 162885151
(3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
CID 162969742
(1R,4S,7R,8R,11S,12R)-7-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecan-10-one
CID 172468293
(1S,3S,4R,8S,11R,12R,16S)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione
CID 71479527

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one?
The IUPAC name of (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one (CID 162945818) is (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one.
What is the SMILES notation for (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one?
The canonical SMILES for (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one is CC(C)[C@@H]1[C@@H]2C[C@H](C)[C@H]3CC(=O)[C@@](C)(O)[C@@H](O2)[C@]31O.
What is the InChIKey of (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one?
The InChIKey is LGEGLDZRKDLSPY-NMLLYJJUSA-N. The full InChI is InChI=1S/C15H24O4/c1-7(2)12-10-5-8(3)9-6-11(16)14(4,17)13(19-10)15(9,12)18/h7-10,12-13,17-18H,5-6H2,1-4H3/t8-,9+,10-,12+,13+,14+,15-/m0/s1.
What are the key properties of (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one?
(1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one has a molecular weight of 268.35 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one is sourced from PubChem (CID 162945818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).