(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

C15H20O4 — CID 162907448

IUPAC(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
SMILESC=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1[C@H](CC[C@@]1(C)O)[C@@]1(C)O[C@@H]21
InChIInChI=1S/C15H20O4/c1-7-8-6-10-9(4-5-14(10,2)17)15(3)12(19-15)11(8)18-13(7)16/h8-12,17H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12-,14+,15+/m0/s1
InChIKeyMLHSIXXJEGVNMU-OYZIVPPTSA-N
MW264.32 g/mol
LogP1.42
Rot. Bonds

About (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

(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 (PubChem CID 162907448) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162907448
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(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
SMILESC=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1[C@H](CC[C@@]1(C)O)[C@@]1(C)O[C@@H]21
InChIInChI=1S/C15H20O4/c1-7-8-6-10-9(4-5-14(10,2)17)15(3)12(19-15)11(8)18-13(7)16/h8-12,17H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12-,14+,15+/m0/s1
InChIKeyMLHSIXXJEGVNMU-OYZIVPPTSA-N
XLogP1.42
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
5-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 162941255
(1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione
CID 162821786
(1S,2S,6S,9R,11S,12R,14S)-11-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecane-4,10-dione
CID 163874128
(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
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058
(1S,2S,6R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 163016795
(1S,6S,9R,10S,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 118701113
(1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 146031027
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1[C@H](CC[C@@]1(C)O)[C@@]1(C)O[C@@H]21.
What is the InChIKey of (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?
The InChIKey is MLHSIXXJEGVNMU-OYZIVPPTSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-8-6-10-9(4-5-14(10,2)17)15(3)12(19-15)11(8)18-13(7)16/h8-12,17H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12-,14+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 264.32 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162907448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).