(1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one

C15H22O4 — CID 162845442

IUPAC(1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
SMILESCC1=C[C@H]2OC(=O)[C@H](C)[C@H]2CC[C@]2(C)O[C@H]1C[C@H]2O
InChIInChI=1S/C15H22O4/c1-8-6-12-10(9(2)14(17)18-12)4-5-15(3)13(16)7-11(8)19-15/h6,9-13,16H,4-5,7H2,1-3H3/t9-,10-,11+,12-,13-,15+/m1/s1
InChIKeyWMNHVFVHVQVWPF-CPZNCEPXSA-N
MW266.34 g/mol
LogP1.81
Rot. Bonds

About (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one

(1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one (PubChem CID 162845442) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one.

Molecular Properties

Compound Name(1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
PubChem CID162845442
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
SMILESCC1=C[C@H]2OC(=O)[C@H](C)[C@H]2CC[C@]2(C)O[C@H]1C[C@H]2O
InChIInChI=1S/C15H22O4/c1-8-6-12-10(9(2)14(17)18-12)4-5-15(3)13(16)7-11(8)19-15/h6,9-13,16H,4-5,7H2,1-3H3/t9-,10-,11+,12-,13-,15+/m1/s1
InChIKeyWMNHVFVHVQVWPF-CPZNCEPXSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one with MolForge

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Related Compounds

(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
(3S,3aS,6S,7R,10E,11aS)-6,7-dihydroxy-3,6,10-trimethyl-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 11357666
(3S,3aS,7R,9R,10Z,11aR)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 6442708
5,8-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162945492
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(3R,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918302
(3S,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918301
(1R,2R,5S,6S,9R,10S,12S,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 162931842
(3S,3aS,5aR,6S,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,7-dione
CID 162975960
(3S,3aS,7S,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162940245
(3S,3aS,5aS,8S,9R,9aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 11032365
(3S,3aS,5aS,8S,9R,9aS,9bR)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15624905

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one?
The IUPAC name of (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one (CID 162845442) is (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one.
What is the SMILES notation for (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one?
The canonical SMILES for (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one is CC1=C[C@H]2OC(=O)[C@H](C)[C@H]2CC[C@]2(C)O[C@H]1C[C@H]2O.
What is the InChIKey of (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one?
The InChIKey is WMNHVFVHVQVWPF-CPZNCEPXSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-6-12-10(9(2)14(17)18-12)4-5-15(3)13(16)7-11(8)19-15/h6,9-13,16H,4-5,7H2,1-3H3/t9-,10-,11+,12-,13-,15+/m1/s1.
What are the key properties of (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one?
(1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one has a molecular weight of 266.34 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one is sourced from PubChem (CID 162845442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).