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

C22H30O2 — CID 158830141

IUPAC(4S,5S,8R)-8,12-dimethyl-4-(5-methylhex-4-enyl)-11-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one
SMILESC=C1C(=O)C2=C3C(=C1C)OC[C@@H](CCCC=C(C)C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C22H30O2/c1-13(2)8-6-7-9-17-12-24-22-16(5)15(4)21(23)19-14(3)10-11-18(17)20(19)22/h8,14,17-18H,4,6-7,9-12H2,1-3,5H3/t14-,17-,18+/m1/s1
InChIKeyUYDYUDSXYCFPGZ-OLMNPRSZSA-N
MW326.48 g/mol
LogP5.52
Rot. Bonds4

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

(4S,5S,8R)-8,12-dimethyl-4-(5-methylhex-4-enyl)-11-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one (PubChem CID 158830141) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (4S,5S,8R)-8,12-dimethyl-4-(5-methylhex-4-enyl)-11-methylidene-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-4-(5-methylhex-4-enyl)-11-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one
PubChem CID158830141
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(4S,5S,8R)-8,12-dimethyl-4-(5-methylhex-4-enyl)-11-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one
SMILESC=C1C(=O)C2=C3C(=C1C)OC[C@@H](CCCC=C(C)C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C22H30O2/c1-13(2)8-6-7-9-17-12-24-22-16(5)15(4)21(23)19-14(3)10-11-18(17)20(19)22/h8,14,17-18H,4,6-7,9-12H2,1-3,5H3/t14-,17-,18+/m1/s1
InChIKeyUYDYUDSXYCFPGZ-OLMNPRSZSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,8R)-8,12-dimethyl-4-(5-methylhex-4-enyl)-11-methylidene-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-4-(5-methylhex-4-enyl)-11-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one (CID 158830141) is (4S,5S,8R)-8,12-dimethyl-4-(5-methylhex-4-enyl)-11-methylidene-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-4-(5-methylhex-4-enyl)-11-methylidene-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-4-(5-methylhex-4-enyl)-11-methylidene-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](CCCC=C(C)C)[C@@H]3CC[C@H]2C.
What is the InChIKey of (4S,5S,8R)-8,12-dimethyl-4-(5-methylhex-4-enyl)-11-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one?
The InChIKey is UYDYUDSXYCFPGZ-OLMNPRSZSA-N. The full InChI is InChI=1S/C22H30O2/c1-13(2)8-6-7-9-17-12-24-22-16(5)15(4)21(23)19-14(3)10-11-18(17)20(19)22/h8,14,17-18H,4,6-7,9-12H2,1-3,5H3/t14-,17-,18+/m1/s1.
What are the key properties of (4S,5S,8R)-8,12-dimethyl-4-(5-methylhex-4-enyl)-11-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one?
(4S,5S,8R)-8,12-dimethyl-4-(5-methylhex-4-enyl)-11-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one has a molecular weight of 326.48 g/mol, XLogP of 5.52, 4 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-4-(5-methylhex-4-enyl)-11-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-10-one is sourced from PubChem (CID 158830141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).