(4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one

C21H28O2 — CID 147798416

IUPAC(4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one
SMILESC=C1C(=O)C2=C3C(=C1C)OC[C@@H](CCC=C(C)C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C21H28O2/c1-12(2)7-6-8-16-11-23-21-15(5)14(4)20(22)18-13(3)9-10-17(16)19(18)21/h7,13,16-17H,4,6,8-11H2,1-3,5H3/t13-,16-,17+/m1/s1
InChIKeyHLAJLOCBHSQEOQ-XYPHTWIQSA-N
MW312.45 g/mol
LogP5.13
Rot. Bonds3

About (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one

(4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one (PubChem CID 147798416) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one.

Molecular Properties

Compound Name(4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one
PubChem CID147798416
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one
SMILESC=C1C(=O)C2=C3C(=C1C)OC[C@@H](CCC=C(C)C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C21H28O2/c1-12(2)7-6-8-16-11-23-21-15(5)14(4)20(22)18-13(3)9-10-17(16)19(18)21/h7,13,16-17H,4,6,8-11H2,1-3,5H3/t13-,16-,17+/m1/s1
InChIKeyHLAJLOCBHSQEOQ-XYPHTWIQSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one?
The IUPAC name of (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one (CID 147798416) is (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one.
What is the SMILES notation for (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one?
The canonical SMILES for (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one is C=C1C(=O)C2=C3C(=C1C)OC[C@@H](CCC=C(C)C)[C@@H]3CC[C@H]2C.
What is the InChIKey of (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one?
The InChIKey is HLAJLOCBHSQEOQ-XYPHTWIQSA-N. The full InChI is InChI=1S/C21H28O2/c1-12(2)7-6-8-16-11-23-21-15(5)14(4)20(22)18-13(3)9-10-17(16)19(18)21/h7,13,16-17H,4,6,8-11H2,1-3,5H3/t13-,16-,17+/m1/s1.
What are the key properties of (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one?
(4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one has a molecular weight of 312.45 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,8R)-8,12-dimethyl-11-methylidene-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one is sourced from PubChem (CID 147798416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).