(1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one

C20H30O4 — CID 10640478

IUPAC(1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one
SMILESC=C1C(=O)O[C@H]2[C@H]3O[C@@H](C[C@@H]12)[C@@]1(C)CC[C@H](O1)[C@@H](C)CCC[C@H]3C
InChIInChI=1S/C20H30O4/c1-11-6-5-7-12(2)17-18-14(13(3)19(21)23-18)10-16(22-17)20(4)9-8-15(11)24-20/h11-12,14-18H,3,5-10H2,1-2,4H3/t11-,12+,14-,15-,16-,17-,18+,20+/m0/s1
InChIKeyOYEGDHIUZXVCHT-MFEZUCIQSA-N
MW334.46 g/mol
LogP3.64
Rot. Bonds

About (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one

(1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one (PubChem CID 10640478) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one
PubChem CID10640478
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one
SMILESC=C1C(=O)O[C@H]2[C@H]3O[C@@H](C[C@@H]12)[C@@]1(C)CC[C@H](O1)[C@@H](C)CCC[C@H]3C
InChIInChI=1S/C20H30O4/c1-11-6-5-7-12(2)17-18-14(13(3)19(21)23-18)10-16(22-17)20(4)9-8-15(11)24-20/h11-12,14-18H,3,5-10H2,1-2,4H3/t11-,12+,14-,15-,16-,17-,18+,20+/m0/s1
InChIKeyOYEGDHIUZXVCHT-MFEZUCIQSA-N
XLogP3.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one with MolForge

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Related Compounds

(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827
(1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 23327293
(1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one
CID 163112101
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058
(9Z)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 101282035
(3aR,4aR,5R,8aS,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one
CID 162926261
4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-13-one
CID 123341921
(1S,3R,5R,8E,13R,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-ene-14,17-dione
CID 101201145
[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate
CID 162898610
(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
[(1S,3S,5R,8E,11E,13R,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,11-dien-14-yl] acetate
CID 163112951
(1S,4R,6R,9E,11S)-10-(hydroxymethyl)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 163009537

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one?
The IUPAC name of (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one (CID 10640478) is (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one.
What is the SMILES notation for (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one?
The canonical SMILES for (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one is C=C1C(=O)O[C@H]2[C@H]3O[C@@H](C[C@@H]12)[C@@]1(C)CC[C@H](O1)[C@@H](C)CCC[C@H]3C.
What is the InChIKey of (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one?
The InChIKey is OYEGDHIUZXVCHT-MFEZUCIQSA-N. The full InChI is InChI=1S/C20H30O4/c1-11-6-5-7-12(2)17-18-14(13(3)19(21)23-18)10-16(22-17)20(4)9-8-15(11)24-20/h11-12,14-18H,3,5-10H2,1-2,4H3/t11-,12+,14-,15-,16-,17-,18+,20+/m0/s1.
What are the key properties of (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one?
(1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one has a molecular weight of 334.46 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one is sourced from PubChem (CID 10640478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).