[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate

C14H18O5 — CID 102353107

IUPAC[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CC(=O)C=C2CO[C@@]12CCCCO2
InChIInChI=1S/C14H18O5/c1-9(15)19-13-12-7-11(16)6-10(12)8-18-14(13)4-2-3-5-17-14/h6,12-13H,2-5,7-8H2,1H3/t12-,13+,14-/m0/s1
InChIKeyLFAGTCZKOMZPPO-MJBXVCDLSA-N
MW266.29 g/mol
LogP1.36
Rot. Bonds1

About [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate

[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate (PubChem CID 102353107) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate
PubChem CID102353107
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CC(=O)C=C2CO[C@@]12CCCCO2
InChIInChI=1S/C14H18O5/c1-9(15)19-13-12-7-11(16)6-10(12)8-18-14(13)4-2-3-5-17-14/h6,12-13H,2-5,7-8H2,1H3/t12-,13+,14-/m0/s1
InChIKeyLFAGTCZKOMZPPO-MJBXVCDLSA-N
XLogP1.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2beta-Methoxy-2-deethoxyphantomolin
CID 70697849
[(1S,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 73354392
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 168285889
2-Propenoic acid, 2-methyl-, (3aR,4S,8S,11S,11aS)-8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxy(6E)-cyclodeca(b)furan-4-yl ester
CID 5281493
2|A-Methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate
CID 73345320
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (Z)-2-methylbut-2-enoate
CID 168273890
[(1R,2S,6R,7S,11S)-11-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-12-en-7-yl] (E)-2-methylbut-2-enoate
CID 168286244
[(1R,2S,6R,7S,11S)-11-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-12-en-7-yl] 2-methylprop-2-enoate
CID 168287512
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 168291774
dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate
CID 76685143
(11-Methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate
CID 75012047
(11-Ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate
CID 3488093

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate?
The IUPAC name of [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate (CID 102353107) is [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate.
What is the SMILES notation for [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate?
The canonical SMILES for [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate is CC(=O)O[C@@H]1[C@H]2CC(=O)C=C2CO[C@@]12CCCCO2.
What is the InChIKey of [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate?
The InChIKey is LFAGTCZKOMZPPO-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H18O5/c1-9(15)19-13-12-7-11(16)6-10(12)8-18-14(13)4-2-3-5-17-14/h6,12-13H,2-5,7-8H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate?
[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate has a molecular weight of 266.29 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate is sourced from PubChem (CID 102353107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).