(1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one

C22H30O4 — CID 173371179

IUPAC(1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34OC4C[C@]2(C)C1=C(O)CO
InChIInChI=1S/C22H30O4/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,3)22(15)18(26-22)10-20(16,2)19(12)17(25)11-23/h9,12,15-16,18,23,25H,4-8,10-11H2,1-3H3/t12?,15-,16-,18?,20-,21-,22-/m0/s1
InChIKeyITPATTTVNBGORS-MAVQJLEXSA-N
MW358.48 g/mol
LogP3.70
Rot. Bonds1

About (1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one

(1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one (PubChem CID 173371179) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one.

Molecular Properties

Compound Name(1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
PubChem CID173371179
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34OC4C[C@]2(C)C1=C(O)CO
InChIInChI=1S/C22H30O4/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,3)22(15)18(26-22)10-20(16,2)19(12)17(25)11-23/h9,12,15-16,18,23,25H,4-8,10-11H2,1-3H3/t12?,15-,16-,18?,20-,21-,22-/m0/s1
InChIKeyITPATTTVNBGORS-MAVQJLEXSA-N
XLogP3.70
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-propyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 172697707
(14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59936873
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59100398
[2-[(14R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 117066083
3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid
CID 18600756
[2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate
CID 56620300
[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate
CID 11969448
(1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 99568462
(2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 20716888
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70527239
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22793387
(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22814328

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
The IUPAC name of (1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one (CID 173371179) is (1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one.
What is the SMILES notation for (1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
The canonical SMILES for (1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one is CC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34OC4C[C@]2(C)C1=C(O)CO.
What is the InChIKey of (1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
The InChIKey is ITPATTTVNBGORS-MAVQJLEXSA-N. The full InChI is InChI=1S/C22H30O4/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,3)22(15)18(26-22)10-20(16,2)19(12)17(25)11-23/h9,12,15-16,18,23,25H,4-8,10-11H2,1-3H3/t12?,15-,16-,18?,20-,21-,22-/m0/s1.
What are the key properties of (1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
(1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one has a molecular weight of 358.48 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one is sourced from PubChem (CID 173371179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).