1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone

C16H16O4 — CID 98557283

IUPAC1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone
SMILESCC(=O)C12[C@@H]3C4C5[C@H]1[C@H]1O[C@@H]1[C@H]5C2(C(C)=O)[C@H]4[C@H]1O[C@@H]13
InChIInChI=1S/C16H16O4/c1-3(17)15-7-5-6-8(15)12-14(20-12)10(6)16(15,4(2)18)9(5)13-11(7)19-13/h5-14H,1-2H3/t5?,6?,7-,8+,9-,10+,11-,12-,13-,14-,15?,16?/m1/s1
InChIKeyTYRMFXIMXWHQHA-FXVYAYPWSA-N
MW272.30 g/mol
LogP0.44
Rot. Bonds2

About 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone

1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone (PubChem CID 98557283) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone
PubChem CID98557283
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone
SMILESCC(=O)C12[C@@H]3C4C5[C@H]1[C@H]1O[C@@H]1[C@H]5C2(C(C)=O)[C@H]4[C@H]1O[C@@H]13
InChIInChI=1S/C16H16O4/c1-3(17)15-7-5-6-8(15)12-14(20-12)10(6)16(15,4(2)18)9(5)13-11(7)19-13/h5-14H,1-2H3/t5?,6?,7-,8+,9-,10+,11-,12-,13-,14-,15?,16?/m1/s1
InChIKeyTYRMFXIMXWHQHA-FXVYAYPWSA-N
XLogP0.44
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone?
The IUPAC name of 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone (CID 98557283) is 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone?
The canonical SMILES for 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone is CC(=O)C12[C@@H]3C4C5[C@H]1[C@H]1O[C@@H]1[C@H]5C2(C(C)=O)[C@H]4[C@H]1O[C@@H]13.
What is the InChIKey of 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone?
The InChIKey is TYRMFXIMXWHQHA-FXVYAYPWSA-N. The full InChI is InChI=1S/C16H16O4/c1-3(17)15-7-5-6-8(15)12-14(20-12)10(6)16(15,4(2)18)9(5)13-11(7)19-13/h5-14H,1-2H3/t5?,6?,7-,8+,9-,10+,11-,12-,13-,14-,15?,16?/m1/s1.
What are the key properties of 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone?
1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone has a molecular weight of 272.30 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone is sourced from PubChem (CID 98557283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).