(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C27H26O4S2 — CID 163061788

IUPAC(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@]3(O)CC(=O)c3ccc(-c4ccc(C#CC)s4)s3)[C@@H]12
InChIInChI=1S/C27H26O4S2/c1-4-5-17-8-11-22(32-17)23-13-12-21(33-23)20(28)14-27(30)19-10-7-15(2)18-9-6-16(3)24(18)25(19)31-26(27)29/h8,11-13,18-19,24-25,30H,2-3,6-7,9-10,14H2,1H3/t18-,19+,24-,25-,27+/m0/s1
InChIKeyWKQBNYGTPIGLMV-JCIMOPRDSA-N
MW478.64 g/mol
LogP5.63
Rot. Bonds4

About (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 163061788) has the molecular formula C27H26O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID163061788
Molecular FormulaC27H26O4S2
Molecular Weight478.64 g/mol
Exact Mass478.13
IUPAC Name(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@]3(O)CC(=O)c3ccc(-c4ccc(C#CC)s4)s3)[C@@H]12
InChIInChI=1S/C27H26O4S2/c1-4-5-17-8-11-22(32-17)23-13-12-21(33-23)20(28)14-27(30)19-10-7-15(2)18-9-6-16(3)24(18)25(19)31-26(27)29/h8,11-13,18-19,24-25,30H,2-3,6-7,9-10,14H2,1H3/t18-,19+,24-,25-,27+/m0/s1
InChIKeyWKQBNYGTPIGLMV-JCIMOPRDSA-N
XLogP5.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 163061788) is (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@]3(O)CC(=O)c3ccc(-c4ccc(C#CC)s4)s3)[C@@H]12.
What is the InChIKey of (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is WKQBNYGTPIGLMV-JCIMOPRDSA-N. The full InChI is InChI=1S/C27H26O4S2/c1-4-5-17-8-11-22(32-17)23-13-12-21(33-23)20(28)14-27(30)19-10-7-15(2)18-9-6-16(3)24(18)25(19)31-26(27)29/h8,11-13,18-19,24-25,30H,2-3,6-7,9-10,14H2,1H3/t18-,19+,24-,25-,27+/m0/s1.
What are the key properties of (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 478.64 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 163061788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).