(1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one

C21H32O4 — CID 10760163

IUPAC(1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one
SMILESC/C=C1\C(=O)O[C@H]2[C@@H]3O[C@@H](C[C@@H]13)[C@](C)(O)CC/C=C(\C)CCC[C@@H]2C
InChIInChI=1S/C21H32O4/c1-5-15-16-12-17-21(4,23)11-7-9-13(2)8-6-10-14(3)18(19(16)24-17)25-20(15)22/h5,9,14,16-19,23H,6-8,10-12H2,1-4H3/b13-9+,15-5-/t14-,16-,17-,18+,19+,21+/m0/s1
InChIKeyJJJWJJAIMOVUNN-PLGSLGKKSA-N
MW348.48 g/mol
LogP3.93
Rot. Bonds

About (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one

(1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one (PubChem CID 10760163) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one.

Molecular Properties

Compound Name(1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one
PubChem CID10760163
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one
SMILESC/C=C1\C(=O)O[C@H]2[C@@H]3O[C@@H](C[C@@H]13)[C@](C)(O)CC/C=C(\C)CCC[C@@H]2C
InChIInChI=1S/C21H32O4/c1-5-15-16-12-17-21(4,23)11-7-9-13(2)8-6-10-14(3)18(19(16)24-17)25-20(15)22/h5,9,14,16-19,23H,6-8,10-12H2,1-4H3/b13-9+,15-5-/t14-,16-,17-,18+,19+,21+/m0/s1
InChIKeyJJJWJJAIMOVUNN-PLGSLGKKSA-N
XLogP3.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-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
[(3aS,5S,6S,9E,14S,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,13,14,15,15a-decahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
CID 102376080
(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
CID 155553236
(1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 163025099
(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 162862463
(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
12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione
CID 163109260
(1R,2S,4S,7E,11S)-4,8-dimethyl-12-methylidene-14-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 130312235
[(3aS,5S,9E,14S,15R,15aR)-5-hydroxy-10,14-dimethyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,12,13,14,15,15a-decahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
CID 10571579
2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal
CID 162861138
[(1R,2S,5E,11S,12R,16R)-2-hydroxy-6,10-dimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[9.6.1.012,16]octadeca-5,9-dien-2-yl]methyl acetate
CID 163188989

Frequently Asked Questions

What is the IUPAC name of (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one?
The IUPAC name of (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one (CID 10760163) is (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one.
What is the SMILES notation for (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one?
The canonical SMILES for (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one is C/C=C1\C(=O)O[C@H]2[C@@H]3O[C@@H](C[C@@H]13)[C@](C)(O)CC/C=C(\C)CCC[C@@H]2C.
What is the InChIKey of (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one?
The InChIKey is JJJWJJAIMOVUNN-PLGSLGKKSA-N. The full InChI is InChI=1S/C21H32O4/c1-5-15-16-12-17-21(4,23)11-7-9-13(2)8-6-10-14(3)18(19(16)24-17)25-20(15)22/h5,9,14,16-19,23H,6-8,10-12H2,1-4H3/b13-9+,15-5-/t14-,16-,17-,18+,19+,21+/m0/s1.
What are the key properties of (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one?
(1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one has a molecular weight of 348.48 g/mol, XLogP of 3.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one is sourced from PubChem (CID 10760163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).