4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one

C16H26O4 — CID 90142185

IUPAC4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
SMILESCOC1(O)OC=C2C(CC[C@@H](C)[C@@H]2CCC(C)=O)C1C
InChIInChI=1S/C16H26O4/c1-10-5-7-14-12(3)16(18,19-4)20-9-15(14)13(10)8-6-11(2)17/h9-10,12-14,18H,5-8H2,1-4H3/t10-,12?,13+,14?,16?/m1/s1
InChIKeyPUIJRPPCXWEPSC-YPKRBBOHSA-N
MW282.38 g/mol
LogP2.86
Rot. Bonds4

About 4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one

4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one (PubChem CID 90142185) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one.

Molecular Properties

Compound Name4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
PubChem CID90142185
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
SMILESCOC1(O)OC=C2C(CC[C@@H](C)[C@@H]2CCC(C)=O)C1C
InChIInChI=1S/C16H26O4/c1-10-5-7-14-12(3)16(18,19-4)20-9-15(14)13(10)8-6-11(2)17/h9-10,12-14,18H,5-8H2,1-4H3/t10-,12?,13+,14?,16?/m1/s1
InChIKeyPUIJRPPCXWEPSC-YPKRBBOHSA-N
XLogP2.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The IUPAC name of 4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one (CID 90142185) is 4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one.
What is the SMILES notation for 4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The canonical SMILES for 4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one is COC1(O)OC=C2C(CC[C@@H](C)[C@@H]2CCC(C)=O)C1C.
What is the InChIKey of 4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The InChIKey is PUIJRPPCXWEPSC-YPKRBBOHSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-5-7-14-12(3)16(18,19-4)20-9-15(14)13(10)8-6-11(2)17/h9-10,12-14,18H,5-8H2,1-4H3/t10-,12?,13+,14?,16?/m1/s1.
What are the key properties of 4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one has a molecular weight of 282.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R,8S)-3-hydroxy-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one is sourced from PubChem (CID 90142185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).