[(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate

C18H26O8S2 — CID 177480914

IUPAC[(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate
SMILESCC(=O)OC1CSC/C=C/CSC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O8S2/c1-11(19)23-15-9-27-7-5-6-8-28-10-16(24-12(2)20)18(26-14(4)22)17(15)25-13(3)21/h5-6,15-18H,7-10H2,1-4H3/b6-5+/t15-,16?,17+,18+/m0/s1
InChIKeyWQDMRNAEQIHEGS-WMKKWSRTSA-N
MW434.53 g/mol
LogP1.75
Rot. Bonds4

About [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate

[(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate (PubChem CID 177480914) has the molecular formula C18H26O8S2 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate.

Molecular Properties

Compound Name[(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate
PubChem CID177480914
Molecular FormulaC18H26O8S2
Molecular Weight434.53 g/mol
Exact Mass434.11
IUPAC Name[(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate
SMILESCC(=O)OC1CSC/C=C/CSC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O8S2/c1-11(19)23-15-9-27-7-5-6-8-28-10-16(24-12(2)20)18(26-14(4)22)17(15)25-13(3)21/h5-6,15-18H,7-10H2,1-4H3/b6-5+/t15-,16?,17+,18+/m0/s1
InChIKeyWQDMRNAEQIHEGS-WMKKWSRTSA-N
XLogP1.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate
CID 101100292
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate
CID 23240188
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870
[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate
CID 54067736
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(3S,5S)-4,5-diacetyloxyselenan-3-yl] acetate
CID 11738808

Frequently Asked Questions

What is the IUPAC name of [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate?
The IUPAC name of [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate (CID 177480914) is [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate.
What is the SMILES notation for [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate?
The canonical SMILES for [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate is CC(=O)OC1CSC/C=C/CSC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate?
The InChIKey is WQDMRNAEQIHEGS-WMKKWSRTSA-N. The full InChI is InChI=1S/C18H26O8S2/c1-11(19)23-15-9-27-7-5-6-8-28-10-16(24-12(2)20)18(26-14(4)22)17(15)25-13(3)21/h5-6,15-18H,7-10H2,1-4H3/b6-5+/t15-,16?,17+,18+/m0/s1.
What are the key properties of [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate?
[(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate has a molecular weight of 434.53 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate is sourced from PubChem (CID 177480914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).