(6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one

C16H12O3S — CID 10636790

IUPAC(6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one
SMILESCOc1ccc2c(c1)OC(=O)[C@@H]1c3ccccc3S[C@H]21
InChIInChI=1S/C16H12O3S/c1-18-9-6-7-10-12(8-9)19-16(17)14-11-4-2-3-5-13(11)20-15(10)14/h2-8,14-15H,1H3/t14-,15-/m1/s1
InChIKeyIMVLDUFRAZEEQF-HUUCEWRRSA-N
MW284.34 g/mol
LogP3.54
Rot. Bonds1

About (6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one

(6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one (PubChem CID 10636790) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is (6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one.

Molecular Properties

Compound Name(6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one
PubChem CID10636790
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name(6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one
SMILESCOc1ccc2c(c1)OC(=O)[C@@H]1c3ccccc3S[C@H]21
InChIInChI=1S/C16H12O3S/c1-18-9-6-7-10-12(8-9)19-16(17)14-11-4-2-3-5-13(11)20-15(10)14/h2-8,14-15H,1H3/t14-,15-/m1/s1
InChIKeyIMVLDUFRAZEEQF-HUUCEWRRSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 102022120
4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one
CID 70690566
(3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole
CID 100951293
3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one
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CID 91064588
3,6-dimethoxy-9-propan-2-yl-9H-xanthene
CID 71740305
6-methoxy-3-phenyl-3H-2-benzothiophen-1-one
CID 24972502
(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione
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7-methoxy-2-methylidene-3,4-dihydrochromen-4-ol
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Frequently Asked Questions

What is the IUPAC name of (6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one?
The IUPAC name of (6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one (CID 10636790) is (6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one.
What is the SMILES notation for (6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one?
The canonical SMILES for (6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one is COc1ccc2c(c1)OC(=O)[C@@H]1c3ccccc3S[C@H]21.
What is the InChIKey of (6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one?
The InChIKey is IMVLDUFRAZEEQF-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H12O3S/c1-18-9-6-7-10-12(8-9)19-16(17)14-11-4-2-3-5-13(11)20-15(10)14/h2-8,14-15H,1H3/t14-,15-/m1/s1.
What are the key properties of (6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one?
(6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one has a molecular weight of 284.34 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one is sourced from PubChem (CID 10636790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).