(1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

C15H18O3 — CID 98133966

IUPAC(1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@@H]4O[C@@]34C)C(=C)CC[C@@H]12
InChIInChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9-13H,1-2,4-6H2,3H3/t9-,10-,11-,12-,13-,15+/m0/s1
InChIKeyMFXYIKGJSJSAJT-XTXFXJEVSA-N
MW246.31 g/mol
LogP2.23
Rot. Bonds

About (1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

(1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (PubChem CID 98133966) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
PubChem CID98133966
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@@H]4O[C@@]34C)C(=C)CC[C@@H]12
InChIInChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9-13H,1-2,4-6H2,3H3/t9-,10-,11-,12-,13-,15+/m0/s1
InChIKeyMFXYIKGJSJSAJT-XTXFXJEVSA-N
XLogP2.23
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.23
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'}

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Related Compounds

14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
CID 566474
(1R,2R,5R,6R,10S,12S,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
CID 22297766
(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 44572681
(1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
CID 98135631
(3aR,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 95359679
(1S,2S,6S,12R,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-4-one
CID 14355826
(1S,6S,9R,10S,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 118701113
(1S,2S,6R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 163016795
(3aR,6aS,8S,9aS,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162925335
(6S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione
CID 6712213
(1R,3S,6S,10S,11S,12S,14R)-3,12-dimethyl-7-methylidene-2,9,13-trioxapentacyclo[9.4.0.01,3.06,10.012,14]pentadecan-8-one
CID 10912307
[(3aR,6aR,8S,9aS,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 124871071

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The IUPAC name of (1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (CID 98133966) is (1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.
What is the SMILES notation for (1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The canonical SMILES for (1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@@H]4O[C@@]34C)C(=C)CC[C@@H]12.
What is the InChIKey of (1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The InChIKey is MFXYIKGJSJSAJT-XTXFXJEVSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9-13H,1-2,4-6H2,3H3/t9-,10-,11-,12-,13-,15+/m0/s1.
What are the key properties of (1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
(1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,10R,12S,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is sourced from PubChem (CID 98133966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).