(3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one

C19H26O2 — CID 25191414

IUPAC(3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one
SMILESC/C1=C/CC[C@]2(C)C=CC3=C(C[C@H](C)[C@@](C)(CC1)C3=O)O2
InChIInChI=1S/C19H26O2/c1-13-6-5-9-18(3)10-8-15-16(21-18)12-14(2)19(4,11-7-13)17(15)20/h6,8,10,14H,5,7,9,11-12H2,1-4H3/b13-6-/t14-,18+,19+/m0/s1
InChIKeyZGQCHCXMNJOZFL-SVPJAWCMSA-N
MW286.41 g/mol
LogP4.72
Rot. Bonds

About (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one

(3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one (PubChem CID 25191414) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one.

Molecular Properties

Compound Name(3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one
PubChem CID25191414
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one
SMILESC/C1=C/CC[C@]2(C)C=CC3=C(C[C@H](C)[C@@](C)(CC1)C3=O)O2
InChIInChI=1S/C19H26O2/c1-13-6-5-9-18(3)10-8-15-16(21-18)12-14(2)19(4,11-7-13)17(15)20/h6,8,10,14H,5,7,9,11-12H2,1-4H3/b13-6-/t14-,18+,19+/m0/s1
InChIKeyZGQCHCXMNJOZFL-SVPJAWCMSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one with MolForge

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Related Compounds

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CID 162663422
Lupulone B
CID 11258041
Hyperguinone A
CID 11759310
Petiolin B
CID 44576741
(7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione
CID 162667232
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Frequently Asked Questions

What is the IUPAC name of (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one?
The IUPAC name of (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one (CID 25191414) is (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one.
What is the SMILES notation for (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one?
The canonical SMILES for (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one is C/C1=C/CC[C@]2(C)C=CC3=C(C[C@H](C)[C@@](C)(CC1)C3=O)O2.
What is the InChIKey of (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one?
The InChIKey is ZGQCHCXMNJOZFL-SVPJAWCMSA-N. The full InChI is InChI=1S/C19H26O2/c1-13-6-5-9-18(3)10-8-15-16(21-18)12-14(2)19(4,11-7-13)17(15)20/h6,8,10,14H,5,7,9,11-12H2,1-4H3/b13-6-/t14-,18+,19+/m0/s1.
What are the key properties of (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one?
(3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one has a molecular weight of 286.41 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7E,11R)-3,4,7,11-tetramethyl-15-oxatricyclo[9.3.1.14,14]hexadeca-1(14),7,12-trien-16-one is sourced from PubChem (CID 25191414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).