(4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one

C10H14O4 — CID 46211034

IUPAC(4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one
SMILESC=C1COC(=O)[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O
InChIInChI=1S/C10H14O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h6-8,11,13H,1,3-4H2,2H3/t6-,7+,8-,10-/m1/s1
InChIKeyLDGOKVOMVZXPJV-IBCQBUCCSA-N
MW198.22 g/mol
LogP-0.15
Rot. Bonds

About (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one

(4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one (PubChem CID 46211034) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one
PubChem CID46211034
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one
SMILESC=C1COC(=O)[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O
InChIInChI=1S/C10H14O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h6-8,11,13H,1,3-4H2,2H3/t6-,7+,8-,10-/m1/s1
InChIKeyLDGOKVOMVZXPJV-IBCQBUCCSA-N
XLogP-0.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one?
The IUPAC name of (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one (CID 46211034) is (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one?
The canonical SMILES for (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one is C=C1COC(=O)[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O.
What is the InChIKey of (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one?
The InChIKey is LDGOKVOMVZXPJV-IBCQBUCCSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h6-8,11,13H,1,3-4H2,2H3/t6-,7+,8-,10-/m1/s1.
What are the key properties of (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one?
(4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one has a molecular weight of 198.22 g/mol, XLogP of -0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one is sourced from PubChem (CID 46211034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).