(4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one

C15H20O3 — CID 154708892

IUPAC(4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one
SMILESC/C1=C/CCC2=C[C@H](OC2=O)C(C)(C)/C=C/[C@@H]1O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,12-13,16H,4,6H2,1-3H3/b8-7+,10-5-/t12-,13-/m0/s1
InChIKeyGZYWRLWUAXQGPX-SBOFEZOXSA-N
MW248.32 g/mol
LogP2.52
Rot. Bonds

About (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one

(4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one (PubChem CID 154708892) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one.

Molecular Properties

Compound Name(4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one
PubChem CID154708892
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one
SMILESC/C1=C/CCC2=C[C@H](OC2=O)C(C)(C)/C=C/[C@@H]1O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,12-13,16H,4,6H2,1-3H3/b8-7+,10-5-/t12-,13-/m0/s1
InChIKeyGZYWRLWUAXQGPX-SBOFEZOXSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one with MolForge

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Related Compounds

Harzianolide
CID 15719532
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
Manshurolide
CID 14527198
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
Asteriscunolide B
CID 13919625
(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-uran-5-one
CID 101558908
(3Z,6R,10E,13R)-11-(hydroxymethyl)-6,13-dimethyl-1,7-dioxacyclotrideca-3,10-diene-2,8-dione
CID 101670024

Frequently Asked Questions

What is the IUPAC name of (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one?
The IUPAC name of (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one (CID 154708892) is (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one.
What is the SMILES notation for (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one?
The canonical SMILES for (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one is C/C1=C/CCC2=C[C@H](OC2=O)C(C)(C)/C=C/[C@@H]1O.
What is the InChIKey of (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one?
The InChIKey is GZYWRLWUAXQGPX-SBOFEZOXSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,12-13,16H,4,6H2,1-3H3/b8-7+,10-5-/t12-,13-/m0/s1.
What are the key properties of (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one?
(4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one has a molecular weight of 248.32 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one is sourced from PubChem (CID 154708892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).