(1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid

C15H17ClO5 — CID 139589140

IUPAC(1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid
SMILESCC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CCl)C1C
InChIInChI=1S/C15H17ClO5/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,20H,5-6H2,1-2H3,(H,17,18)/t8?,10-,11+,14?,15-/m1/s1
InChIKeyJIBVJJZCSYJNBC-UJICEISBSA-N
MW312.75 g/mol
LogP1.35
Rot. Bonds2

About (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid

(1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid (PubChem CID 139589140) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid
PubChem CID139589140
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Name(1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid
SMILESCC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CCl)C1C
InChIInChI=1S/C15H17ClO5/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,20H,5-6H2,1-2H3,(H,17,18)/t8?,10-,11+,14?,15-/m1/s1
InChIKeyJIBVJJZCSYJNBC-UJICEISBSA-N
XLogP1.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid?
The IUPAC name of (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid (CID 139589140) is (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid.
What is the SMILES notation for (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid?
The canonical SMILES for (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid is CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CCl)C1C.
What is the InChIKey of (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid?
The InChIKey is JIBVJJZCSYJNBC-UJICEISBSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,20H,5-6H2,1-2H3,(H,17,18)/t8?,10-,11+,14?,15-/m1/s1.
What are the key properties of (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid?
(1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid is sourced from PubChem (CID 139589140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).