(3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione

C15H18O5 — CID 11637685

IUPAC(3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione
SMILESC=C1C(=O)C[C@@]2(O)[C@H](O)C3=C([C@H](O)C(C)(C)C3=O)[C@@]12C
InChIInChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1
InChIKeyJFWLAFHHNSFQBT-AYRXBEOTSA-N
MW278.30 g/mol
LogP-0.11
Rot. Bonds

About (3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione

(3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione (PubChem CID 11637685) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione
PubChem CID11637685
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione
SMILESC=C1C(=O)C[C@@]2(O)[C@H](O)C3=C([C@H](O)C(C)(C)C3=O)[C@@]12C
InChIInChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1
InChIKeyJFWLAFHHNSFQBT-AYRXBEOTSA-N
XLogP-0.11
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione?
The IUPAC name of (3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione (CID 11637685) is (3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione.
What is the SMILES notation for (3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione?
The canonical SMILES for (3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione is C=C1C(=O)C[C@@]2(O)[C@H](O)C3=C([C@H](O)C(C)(C)C3=O)[C@@]12C.
What is the InChIKey of (3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione?
The InChIKey is JFWLAFHHNSFQBT-AYRXBEOTSA-N. The full InChI is InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1.
What are the key properties of (3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione?
(3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione has a molecular weight of 278.30 g/mol, XLogP of -0.11, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aS)-4,7,7a-trihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione is sourced from PubChem (CID 11637685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).