(6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one

C17H16O3S — CID 132557399

IUPAC(6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
SMILESO=C1C[C@H](c2cccs2)[C@H]2[C@@H](O)Oc3ccccc3[C@@H]2C1
InChIInChI=1S/C17H16O3S/c18-10-8-12-11-4-1-2-5-14(11)20-17(19)16(12)13(9-10)15-6-3-7-21-15/h1-7,12-13,16-17,19H,8-9H2/t12-,13+,16-,17-/m0/s1
InChIKeyDIRILZXLWQUMSM-RMHZUWNSSA-N
MW300.38 g/mol
LogP3.31
Rot. Bonds1

About (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one

(6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one (PubChem CID 132557399) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one.

Molecular Properties

Compound Name(6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
PubChem CID132557399
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
SMILESO=C1C[C@H](c2cccs2)[C@H]2[C@@H](O)Oc3ccccc3[C@@H]2C1
InChIInChI=1S/C17H16O3S/c18-10-8-12-11-4-1-2-5-14(11)20-17(19)16(12)13(9-10)15-6-3-7-21-15/h1-7,12-13,16-17,19H,8-9H2/t12-,13+,16-,17-/m0/s1
InChIKeyDIRILZXLWQUMSM-RMHZUWNSSA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one with MolForge

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Related Compounds

(6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
CID 132557405
(2S,4S)-2-thiophen-2-yl-3,4-dihydro-2H-chromen-4-ol
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(4R)-2-thiophen-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 104946079
(3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one
CID 11163959
(3R,4R)-4-thiophen-2-yloxolan-3-ol
CID 97036334
(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
CID 139260743
(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
CID 169308199
(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione
CID 11896490
cis-(1R,2S)-2-thiophen-2-ylcyclopropan-1-amine
CID 28901769
N-ethyl-2-thiophen-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 114712166
cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate
CID 98055235
2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121926

Frequently Asked Questions

What is the IUPAC name of (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The IUPAC name of (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one (CID 132557399) is (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one.
What is the SMILES notation for (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The canonical SMILES for (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one is O=C1C[C@H](c2cccs2)[C@H]2[C@@H](O)Oc3ccccc3[C@@H]2C1.
What is the InChIKey of (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The InChIKey is DIRILZXLWQUMSM-RMHZUWNSSA-N. The full InChI is InChI=1S/C17H16O3S/c18-10-8-12-11-4-1-2-5-14(11)20-17(19)16(12)13(9-10)15-6-3-7-21-15/h1-7,12-13,16-17,19H,8-9H2/t12-,13+,16-,17-/m0/s1.
What are the key properties of (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
(6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one has a molecular weight of 300.38 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one is sourced from PubChem (CID 132557399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).