(3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione

C20H20O6S — CID 139540659

IUPAC(3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(O)c4cccs4)[C@H]12)OC3=O
InChIInChI=1S/C20H20O6S/c1-10-6-13-8-12(19(22)24-13)9-15-17(11(2)18(21)25-15)14(7-10)26-20(23)16-4-3-5-27-16/h3-5,7-8,13-15,17,20,23H,2,6,9H2,1H3/b10-7+/t13-,14-,15+,17+,20?/m1/s1
InChIKeyRUHQPMLPMOUKIH-MXOFRJRDSA-N
MW388.44 g/mol
LogP2.81
Rot. Bonds3

About (3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione

(3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione (PubChem CID 139540659) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is (3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione.

Molecular Properties

Compound Name(3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione
PubChem CID139540659
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name(3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(O)c4cccs4)[C@H]12)OC3=O
InChIInChI=1S/C20H20O6S/c1-10-6-13-8-12(19(22)24-13)9-15-17(11(2)18(21)25-15)14(7-10)26-20(23)16-4-3-5-27-16/h3-5,7-8,13-15,17,20,23H,2,6,9H2,1H3/b10-7+/t13-,14-,15+,17+,20?/m1/s1
InChIKeyRUHQPMLPMOUKIH-MXOFRJRDSA-N
XLogP2.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2,2-dichloroacetate
CID 129294580
[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate
CID 129294616
[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate
CID 172676878
[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 129294651
[(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylpropanoate
CID 11371399
(4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl) acetate
CID 163048624
[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(3-ethoxyphenyl)prop-2-enoate
CID 129289559
[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5281475
[(3aR,4R,5E,11aS)-6-methyl-3,10-dimethylidene-2,9-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881065
(3aS,4R,6Z,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162789984
[(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
CID 163037209
(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) acetate
CID 162891935

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione?
The IUPAC name of (3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione (CID 139540659) is (3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione.
What is the SMILES notation for (3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione?
The canonical SMILES for (3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione is C=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(O)c4cccs4)[C@H]12)OC3=O.
What is the InChIKey of (3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione?
The InChIKey is RUHQPMLPMOUKIH-MXOFRJRDSA-N. The full InChI is InChI=1S/C20H20O6S/c1-10-6-13-8-12(19(22)24-13)9-15-17(11(2)18(21)25-15)14(7-10)26-20(23)16-4-3-5-27-16/h3-5,7-8,13-15,17,20,23H,2,6,9H2,1H3/b10-7+/t13-,14-,15+,17+,20?/m1/s1.
What are the key properties of (3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione?
(3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione has a molecular weight of 388.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione is sourced from PubChem (CID 139540659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).