(4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one

C12H11ClO3 — CID 12520611

IUPAC(4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one
SMILESC[C@@]12Oc3ccc(Cl)cc3[C@@H]1CCOC2=O
InChIInChI=1S/C12H11ClO3/c1-12-9(4-5-15-11(12)14)8-6-7(13)2-3-10(8)16-12/h2-3,6,9H,4-5H2,1H3/t9-,12+/m0/s1
InChIKeyOQRRPPTYQQQKGN-JOYOIKCWSA-N
MW238.67 g/mol
LogP2.52
Rot. Bonds

About (4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one

(4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one (PubChem CID 12520611) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is (4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one.

Molecular Properties

Compound Name(4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one
PubChem CID12520611
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name(4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one
SMILESC[C@@]12Oc3ccc(Cl)cc3[C@@H]1CCOC2=O
InChIInChI=1S/C12H11ClO3/c1-12-9(4-5-15-11(12)14)8-6-7(13)2-3-10(8)16-12/h2-3,6,9H,4-5H2,1H3/t9-,12+/m0/s1
InChIKeyOQRRPPTYQQQKGN-JOYOIKCWSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one?
The IUPAC name of (4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one (CID 12520611) is (4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one.
What is the SMILES notation for (4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one?
The canonical SMILES for (4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one is C[C@@]12Oc3ccc(Cl)cc3[C@@H]1CCOC2=O.
What is the InChIKey of (4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one?
The InChIKey is OQRRPPTYQQQKGN-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-12-9(4-5-15-11(12)14)8-6-7(13)2-3-10(8)16-12/h2-3,6,9H,4-5H2,1H3/t9-,12+/m0/s1.
What are the key properties of (4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one?
(4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one has a molecular weight of 238.67 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-6-chloro-9a-methyl-4,4a-dihydro-3H-pyrano[3,4-b][1]benzofuran-1-one is sourced from PubChem (CID 12520611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).