(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C19H22O4S — CID 118714045

IUPAC(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC[C@@]12CC/C=C(/CO)CC[C@@H]3/C(=C\c4ccsc4)C(=O)O[C@@H]3[C@@H]1O2
InChIInChI=1S/C19H22O4S/c1-19-7-2-3-12(10-20)4-5-14-15(9-13-6-8-24-11-13)18(21)22-16(14)17(19)23-19/h3,6,8-9,11,14,16-17,20H,2,4-5,7,10H2,1H3/b12-3+,15-9+/t14-,16+,17+,19-/m1/s1
InChIKeyMKARJYPMOSGBAR-HNLQGRKUSA-N
MW346.45 g/mol
LogP3.32
Rot. Bonds2

About (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 118714045) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID118714045
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC[C@@]12CC/C=C(/CO)CC[C@@H]3/C(=C\c4ccsc4)C(=O)O[C@@H]3[C@@H]1O2
InChIInChI=1S/C19H22O4S/c1-19-7-2-3-12(10-20)4-5-14-15(9-13-6-8-24-11-13)18(21)22-16(14)17(19)23-19/h3,6,8-9,11,14,16-17,20H,2,4-5,7,10H2,1H3/b12-3+,15-9+/t14-,16+,17+,19-/m1/s1
InChIKeyMKARJYPMOSGBAR-HNLQGRKUSA-N
XLogP3.32
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one 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

[(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbamate
CID 86567512
4-[carboxy-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]amino]butyl-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]carbamic acid
CID 135305865
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate
CID 155567271
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 121390743
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[10-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]decyl]carbamate
CID 121390733
3-O-[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl] 1-O-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] propanedioate
CID 140938687
[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate
CID 123837632
2-(dimethylamino)ethyl [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbonate
CID 123623273
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 155805748
4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylcarbamoyloxy]butyl N-[[(1S,2S,4R,7E)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]carbamate
CID 140938688
(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 121390734
(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 123918647

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 118714045) is (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C[C@@]12CC/C=C(/CO)CC[C@@H]3/C(=C\c4ccsc4)C(=O)O[C@@H]3[C@@H]1O2.
What is the InChIKey of (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is MKARJYPMOSGBAR-HNLQGRKUSA-N. The full InChI is InChI=1S/C19H22O4S/c1-19-7-2-3-12(10-20)4-5-14-15(9-13-6-8-24-11-13)18(21)22-16(14)17(19)23-19/h3,6,8-9,11,14,16-17,20H,2,4-5,7,10H2,1H3/b12-3+,15-9+/t14-,16+,17+,19-/m1/s1.
What are the key properties of (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 346.45 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-(thiophen-3-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 118714045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).