[2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate

C27H34O8 — CID 57013025

IUPAC[2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@]34OC4C[C@@]21C
InChIInChI=1S/C27H34O8/c1-15(28)32-14-22(31)26(34-17(3)30)11-9-20-21-7-6-18-12-19(33-16(2)29)8-10-24(18,4)27(21)23(35-27)13-25(20,26)5/h6,12,20-21,23H,7-11,13-14H2,1-5H3/t20-,21-,23?,24-,25-,26-,27-/m0/s1
InChIKeyRKOWNQZXTGIVCE-HSFCOPNBSA-N
MW486.56 g/mol
LogP3.57
Rot. Bonds5

About [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate

[2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate (PubChem CID 57013025) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate
PubChem CID57013025
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name[2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@]34OC4C[C@@]21C
InChIInChI=1S/C27H34O8/c1-15(28)32-14-22(31)26(34-17(3)30)11-9-20-21-7-6-18-12-19(33-16(2)29)8-10-24(18,4)27(21)23(35-27)13-25(20,26)5/h6,12,20-21,23H,7-11,13-14H2,1-5H3/t20-,21-,23?,24-,25-,26-,27-/m0/s1
InChIKeyRKOWNQZXTGIVCE-HSFCOPNBSA-N
XLogP3.57
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate (CID 57013025) is [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@]34OC4C[C@@]21C.
What is the InChIKey of [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate?
The InChIKey is RKOWNQZXTGIVCE-HSFCOPNBSA-N. The full InChI is InChI=1S/C27H34O8/c1-15(28)32-14-22(31)26(34-17(3)30)11-9-20-21-7-6-18-12-19(33-16(2)29)8-10-24(18,4)27(21)23(35-27)13-25(20,26)5/h6,12,20-21,23H,7-11,13-14H2,1-5H3/t20-,21-,23?,24-,25-,26-,27-/m0/s1.
What are the key properties of [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate?
[2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate has a molecular weight of 486.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 57013025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).