(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one

C14H18O4 — CID 15139448

IUPAC(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@@H]3C[C@H](O)[C@@H]12
InChIInChI=1S/C14H18O4/c1-7-3-4-10-11(17-10)6-9(15)13-8(2)14(16)18-12(13)5-7/h5,9-13,15H,2-4,6H2,1H3/b7-5+/t9-,10+,11+,12+,13+/m0/s1
InChIKeyJKKINZIOUQDBFU-BFCNOLMLSA-N
MW250.29 g/mol
LogP1.34
Rot. Bonds

About (1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one

(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one (PubChem CID 15139448) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one.

Molecular Properties

Compound Name(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
PubChem CID15139448
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@@H]3C[C@H](O)[C@@H]12
InChIInChI=1S/C14H18O4/c1-7-3-4-10-11(17-10)6-9(15)13-8(2)14(16)18-12(13)5-7/h5,9-13,15H,2-4,6H2,1H3/b7-5+/t9-,10+,11+,12+,13+/m0/s1
InChIKeyJKKINZIOUQDBFU-BFCNOLMLSA-N
XLogP1.34
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,10E,11aR)-4-hydroxy-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
CID 14191269
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614
(3aS,4R,9S,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 155802441
(3aR,4R,5E,9R,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163075602
(10E)-4,8-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5384308
(10Z)-4,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 101297727
(3aR,6E,8S,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 118701730
[(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
CID 11823430
(3aR,4S,5E,9R,11aR)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 14191257
(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione
CID 101311664
(1R,2R,6S,7Z,9S,11S)-9,11-dihydroxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione
CID 163025067
[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 162863404

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one?
The IUPAC name of (1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one (CID 15139448) is (1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one.
What is the SMILES notation for (1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one?
The canonical SMILES for (1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one is C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@@H]3C[C@H](O)[C@@H]12.
What is the InChIKey of (1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one?
The InChIKey is JKKINZIOUQDBFU-BFCNOLMLSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-3-4-10-11(17-10)6-9(15)13-8(2)14(16)18-12(13)5-7/h5,9-13,15H,2-4,6H2,1H3/b7-5+/t9-,10+,11+,12+,13+/m0/s1.
What are the key properties of (1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one?
(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one has a molecular weight of 250.29 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one is sourced from PubChem (CID 15139448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).