(7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one

C17H22O4 — CID 53355009

IUPAC(7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one
SMILESCC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O
InChIInChI=1S/C17H22O4/c1-5-10(2)15(18)8-14-13-9-21-11(3)6-12(13)7-16(19)17(14,4)20/h6-7,9-10,14,20H,5,8H2,1-4H3/t10-,14-,17+/m0/s1
InChIKeyITPVWOANIWCVEO-RMLVOYDJSA-N
MW290.36 g/mol
LogP2.69
Rot. Bonds4

About (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one

(7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one (PubChem CID 53355009) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one.

Molecular Properties

Compound Name(7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one
PubChem CID53355009
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one
SMILESCC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O
InChIInChI=1S/C17H22O4/c1-5-10(2)15(18)8-14-13-9-21-11(3)6-12(13)7-16(19)17(14,4)20/h6-7,9-10,14,20H,5,8H2,1-4H3/t10-,14-,17+/m0/s1
InChIKeyITPVWOANIWCVEO-RMLVOYDJSA-N
XLogP2.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one?
The IUPAC name of (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one (CID 53355009) is (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one.
What is the SMILES notation for (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one?
The canonical SMILES for (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one is CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O.
What is the InChIKey of (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one?
The InChIKey is ITPVWOANIWCVEO-RMLVOYDJSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-10(2)15(18)8-14-13-9-21-11(3)6-12(13)7-16(19)17(14,4)20/h6-7,9-10,14,20H,5,8H2,1-4H3/t10-,14-,17+/m0/s1.
What are the key properties of (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one?
(7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one has a molecular weight of 290.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one is sourced from PubChem (CID 53355009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).