(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one

C20H28O3 — CID 15602592

IUPAC(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)10-11-20(4)18(23-20)9-8-13/h6,12,16-18H,3,5,7-11H2,1-2,4H3/b13-6+,14-12+/t16-,17-,18-,20-/m0/s1
InChIKeyKNZOPMLSEIFABA-CKNPIIBDSA-N
MW316.44 g/mol
LogP4.49
Rot. Bonds

About (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one

(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one (PubChem CID 15602592) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one.

Molecular Properties

Compound Name(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one
PubChem CID15602592
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)10-11-20(4)18(23-20)9-8-13/h6,12,16-18H,3,5,7-11H2,1-2,4H3/b13-6+,14-12+/t16-,17-,18-,20-/m0/s1
InChIKeyKNZOPMLSEIFABA-CKNPIIBDSA-N
XLogP4.49
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one with MolForge

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Related Compounds

(9Z)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 101282035
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
(1S,4R,6R,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione
CID 102275968
(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione
CID 162901986
(3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one
CID 162991444
(6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 23425357
(15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 123547442
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 163032988
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one?
The IUPAC name of (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one (CID 15602592) is (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one.
What is the SMILES notation for (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one?
The canonical SMILES for (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one?
The InChIKey is KNZOPMLSEIFABA-CKNPIIBDSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)10-11-20(4)18(23-20)9-8-13/h6,12,16-18H,3,5,7-11H2,1-2,4H3/b13-6+,14-12+/t16-,17-,18-,20-/m0/s1.
What are the key properties of (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one?
(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one has a molecular weight of 316.44 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one is sourced from PubChem (CID 15602592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).