[2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate

C24H30O6 — CID 125035406

IUPAC[2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C24H30O6/c1-13-9-18-16-6-8-23(28,19(27)12-29-14(2)25)22(16,4)11-20-24(18,30-20)21(3)7-5-15(26)10-17(13)21/h5,7,10,13,16,18,20,28H,6,8-9,11-12H2,1-4H3/t13-,16+,18-,20-,21-,22-,23-,24-/m0/s1
InChIKeyPGSDYQPCGSZSKH-QOKKSTSESA-N
MW414.50 g/mol
LogP2.53
Rot. Bonds3

About [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate

[2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate (PubChem CID 125035406) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
PubChem CID125035406
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C24H30O6/c1-13-9-18-16-6-8-23(28,19(27)12-29-14(2)25)22(16,4)11-20-24(18,30-20)21(3)7-5-15(26)10-17(13)21/h5,7,10,13,16,18,20,28H,6,8-9,11-12H2,1-4H3/t13-,16+,18-,20-,21-,22-,23-,24-/m0/s1
InChIKeyPGSDYQPCGSZSKH-QOKKSTSESA-N
XLogP2.53
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(1R,2S,8S,10S,11R,14R,15R,17R)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 125035407
14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 20526891
(2S,8S,10S,11S,14R,15S,17S)-14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 87521433
[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810596
(1S,2S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171035317
[2-[(1S,2S,8S,13R,14R,15S,17R)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752655
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881610
(1S,2S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,8,13,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171034792
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881605
[2-[(1S,2S,8S,10S,11S,13R,14R,15S,17S)-14-acetyloxy-8-chloro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 88762722
[2-[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] propanoate
CID 57187274
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate (CID 125035406) is [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@H]4C[C@@]21C.
What is the InChIKey of [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate?
The InChIKey is PGSDYQPCGSZSKH-QOKKSTSESA-N. The full InChI is InChI=1S/C24H30O6/c1-13-9-18-16-6-8-23(28,19(27)12-29-14(2)25)22(16,4)11-20-24(18,30-20)21(3)7-5-15(26)10-17(13)21/h5,7,10,13,16,18,20,28H,6,8-9,11-12H2,1-4H3/t13-,16+,18-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate?
[2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate has a molecular weight of 414.50 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 125035406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).