(7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one

C16H21ClO5 — CID 53358200

IUPAC(7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILESC[C@H](O)[C@@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1
InChIInChI=1S/C16H21ClO5/c1-8(9(2)18)4-5-10-6-11-12(7-22-10)14(19)16(3,21)15(20)13(11)17/h4-6,8-9,12,14,18-19,21H,7H2,1-3H3/b5-4+/t8-,9-,12+,14-,16+/m0/s1
InChIKeyHYQLBUHERBRGKE-HKOMCDGQSA-N
MW328.79 g/mol
LogP1.28
Rot. Bonds3

About (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one

(7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one (PubChem CID 53358200) has the molecular formula C16H21ClO5 and a molecular weight of 328.79 g/mol. Its IUPAC name is (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one.

Molecular Properties

Compound Name(7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one
PubChem CID53358200
Molecular FormulaC16H21ClO5
Molecular Weight328.79 g/mol
Exact Mass328.11
IUPAC Name(7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILESC[C@H](O)[C@@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1
InChIInChI=1S/C16H21ClO5/c1-8(9(2)18)4-5-10-6-11-12(7-22-10)14(19)16(3,21)15(20)13(11)17/h4-6,8-9,12,14,18-19,21H,7H2,1-3H3/b5-4+/t8-,9-,12+,14-,16+/m0/s1
InChIKeyHYQLBUHERBRGKE-HKOMCDGQSA-N
XLogP1.28
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The IUPAC name of (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one (CID 53358200) is (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one.
What is the SMILES notation for (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The canonical SMILES for (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one is C[C@H](O)[C@@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1.
What is the InChIKey of (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The InChIKey is HYQLBUHERBRGKE-HKOMCDGQSA-N. The full InChI is InChI=1S/C16H21ClO5/c1-8(9(2)18)4-5-10-6-11-12(7-22-10)14(19)16(3,21)15(20)13(11)17/h4-6,8-9,12,14,18-19,21H,7H2,1-3H3/b5-4+/t8-,9-,12+,14-,16+/m0/s1.
What are the key properties of (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
(7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one has a molecular weight of 328.79 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one is sourced from PubChem (CID 53358200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).