(4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one

C10H14O3 — CID 101158544

IUPAC(4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC=C1C(=O)OC[C@H]2[C@@H]1[C@@H](O)C[C@@H]2C
InChIInChI=1S/C10H14O3/c1-5-3-8(11)9-6(2)10(12)13-4-7(5)9/h5,7-9,11H,2-4H2,1H3/t5-,7+,8-,9+/m0/s1
InChIKeyHSPJCHOGDIAXPU-DHJWIAQBSA-N
MW182.22 g/mol
LogP0.73
Rot. Bonds

About (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one

(4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 101158544) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID101158544
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC=C1C(=O)OC[C@H]2[C@@H]1[C@@H](O)C[C@@H]2C
InChIInChI=1S/C10H14O3/c1-5-3-8(11)9-6(2)10(12)13-4-7(5)9/h5,7-9,11H,2-4H2,1H3/t5-,7+,8-,9+/m0/s1
InChIKeyHSPJCHOGDIAXPU-DHJWIAQBSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one with MolForge

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Related Compounds

(3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 102090445
(4S)-4-acetyl-3-methylideneoxolan-2-one
CID 69238981
(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 15139448
(3aS,5R,5aR,8aR,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 6325688
(3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione
CID 139454821
(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione
CID 163103080
(1R,2S,3S,7R,9R,10S)-2-hydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecane-5,14-dione
CID 16745538
5,8-dimethyl-1-methylidene-3a,4,5,5a,6,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162882051
(3aR,4R,6aS)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10534877
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
(1R,4S,6S,7S,11S)-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecane-2,10-dione
CID 122219892
(3aS,4R,6Z,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162789984

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one (CID 101158544) is (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one is C=C1C(=O)OC[C@H]2[C@@H]1[C@@H](O)C[C@@H]2C.
What is the InChIKey of (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is HSPJCHOGDIAXPU-DHJWIAQBSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-3-8(11)9-6(2)10(12)13-4-7(5)9/h5,7-9,11H,2-4H2,1H3/t5-,7+,8-,9+/m0/s1.
What are the key properties of (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
(4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 182.22 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 101158544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).