[2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate

C28H38O7 — CID 22814875

IUPAC[2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12OC(C)(C)OC1C[C@H]1[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C28H38O7/c1-16(29)32-15-23(31)28-24(34-25(3,4)35-28)14-22-20-8-7-18-13-19(33-17(2)30)9-11-26(18,5)21(20)10-12-27(22,28)6/h7,13,20-22,24H,8-12,14-15H2,1-6H3/t20-,21+,22+,24?,26+,27+,28-/m1/s1
InChIKeyGTWZSTSGQAXRBM-FSBSCBQNSA-N
MW486.61 g/mol
LogP4.64
Rot. Bonds4

About [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate

[2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 22814875) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate
PubChem CID22814875
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name[2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12OC(C)(C)OC1C[C@H]1[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C28H38O7/c1-16(29)32-15-23(31)28-24(34-25(3,4)35-28)14-22-20-8-7-18-13-19(33-17(2)30)9-11-26(18,5)21(20)10-12-27(22,28)6/h7,13,20-22,24H,8-12,14-15H2,1-6H3/t20-,21+,22+,24?,26+,27+,28-/m1/s1
InChIKeyGTWZSTSGQAXRBM-FSBSCBQNSA-N
XLogP4.64
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate (CID 22814875) is [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]12OC(C)(C)OC1C[C@H]1[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate?
The InChIKey is GTWZSTSGQAXRBM-FSBSCBQNSA-N. The full InChI is InChI=1S/C28H38O7/c1-16(29)32-15-23(31)28-24(34-25(3,4)35-28)14-22-20-8-7-18-13-19(33-17(2)30)9-11-26(18,5)21(20)10-12-27(22,28)6/h7,13,20-22,24H,8-12,14-15H2,1-6H3/t20-,21+,22+,24?,26+,27+,28-/m1/s1.
What are the key properties of [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate?
[2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 486.61 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,8S,9S,12S,13R)-16-acetyloxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 22814875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).