Postia Secoguaianolide

C15H18O4 — CID 57392887

IUPAC(4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one
SMILESCC1=C(C(=O)CC1)C[C@H]2[C@H](OC(=O)C2=C)CC(=O)C
InChIInChI=1S/C15H18O4/c1-8-4-5-13(17)11(8)7-12-10(3)15(18)19-14(12)6-9(2)16/h12,14H,3-7H2,1-2H3/t12-,14-/m1/s1
InChIKeyKXHHDVSGKJMOJD-TZMCWYRMSA-N
MW262.30 g/mol
LogP0.80
Rot. Bonds4

About Postia Secoguaianolide

Postia Secoguaianolide (PubChem CID 57392887) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound NamePostia Secoguaianolide
PubChem CID57392887
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one
SMILESCC1=C(C(=O)CC1)C[C@H]2[C@H](OC(=O)C2=C)CC(=O)C
InChIInChI=1S/C15H18O4/c1-8-4-5-13(17)11(8)7-12-10(3)15(18)19-14(12)6-9(2)16/h12,14H,3-7H2,1-2H3/t12-,14-/m1/s1
InChIKeyKXHHDVSGKJMOJD-TZMCWYRMSA-N
XLogP0.80
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity498

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dehydroleucodine
CID 73440
Sedanolide
CID 5018391
Tomentosin
CID 155173
7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
CID 540288
Secotanapartholide B
CID 10265551
Neocnidilide
CID 3083857
Cembratetraene-16,2:19,6-diolide
CID 23815258
3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide
CID 6451060
Secotanapartholide A
CID 10356188
Xanthinosin
CID 44453629
6-(1-(Acetyloxy)-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta(b)furan-2-one
CID 160533
(3aR,4aR,7aR,8R,9aR)-3,3a,4,4a,7a,8,9,9a-Octahydro-8-methyl-3-methyleneazuleno(6,5-b)furan-2,5-dione
CID 22226

Frequently Asked Questions

What is the IUPAC name of Postia Secoguaianolide?
The IUPAC name of Postia Secoguaianolide (CID 57392887) is (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for Postia Secoguaianolide?
The canonical SMILES for Postia Secoguaianolide is CC1=C(C(=O)CC1)C[C@H]2[C@H](OC(=O)C2=C)CC(=O)C.
What is the InChIKey of Postia Secoguaianolide?
The InChIKey is KXHHDVSGKJMOJD-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-4-5-13(17)11(8)7-12-10(3)15(18)19-14(12)6-9(2)16/h12,14H,3-7H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of Postia Secoguaianolide?
Postia Secoguaianolide has a molecular weight of 262.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Postia Secoguaianolide is sourced from PubChem (CID 57392887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).