(1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one

C15H22O3 — CID 146031027

IUPAC(1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
SMILESC=C1C(=O)O[C@@H]2C3C(CC[C@@]2(C)O)[C@H](C)CC[C@@H]13
InChIInChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10?,11+,12?,13-,15-/m1/s1
InChIKeyYDQMBNMUQASHKN-HWOLVDLGSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

About (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one

(1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one (PubChem CID 146031027) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one.

Molecular Properties

Compound Name(1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
PubChem CID146031027
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
SMILESC=C1C(=O)O[C@@H]2C3C(CC[C@@]2(C)O)[C@H](C)CC[C@@H]13
InChIInChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10?,11+,12?,13-,15-/m1/s1
InChIKeyYDQMBNMUQASHKN-HWOLVDLGSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one with MolForge

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Related Compounds

(3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
CID 129375113
(3aS,5R,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 636769
(3aS,5R,8R,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 22297379
9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione
CID 162862140
(1S,2R,4S,5R,9S,11R,12R)-12-hydroxy-2,12-dimethyl-8-methylidene-3,6-dioxatetracyclo[9.3.0.02,4.05,9]tetradecan-7-one
CID 162907448
(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 44572681
(3aS,5aR,8R,8aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162910718
(3aR,5S,5aR,8S,8aS,9aR)-8,8a-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 163023391
(3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
CID 45270289
6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
CID 143871846
8-hydroxy-5,8-dimethyl-1-methylidene-4,5,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 14021501
(3aR,4aR,5R,8aS,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one
CID 162926261

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The IUPAC name of (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one (CID 146031027) is (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one.
What is the SMILES notation for (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The canonical SMILES for (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one is C=C1C(=O)O[C@@H]2C3C(CC[C@@]2(C)O)[C@H](C)CC[C@@H]13.
What is the InChIKey of (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The InChIKey is YDQMBNMUQASHKN-HWOLVDLGSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10?,11+,12?,13-,15-/m1/s1.
What are the key properties of (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
(1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one is sourced from PubChem (CID 146031027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).