(3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one

C16H24O4 — CID 102165536

IUPAC(3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one
SMILESC=C(C)[C@]12CCC[C@]3(C(=O)OCC[C@@H]3O)[C@H]1[C@H](O)CC2
InChIInChI=1S/C16H24O4/c1-10(2)15-6-3-7-16(13(15)11(17)4-8-15)12(18)5-9-20-14(16)19/h11-13,17-18H,1,3-9H2,2H3/t11-,12+,13+,15-,16-/m1/s1
InChIKeyVMNGVTHFPLQDBK-YCLREWFLSA-N
MW280.36 g/mol
LogP1.80
Rot. Bonds1

About (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one

(3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one (PubChem CID 102165536) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one.

Molecular Properties

Compound Name(3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one
PubChem CID102165536
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one
SMILESC=C(C)[C@]12CCC[C@]3(C(=O)OCC[C@@H]3O)[C@H]1[C@H](O)CC2
InChIInChI=1S/C16H24O4/c1-10(2)15-6-3-7-16(13(15)11(17)4-8-15)12(18)5-9-20-14(16)19/h11-13,17-18H,1,3-9H2,2H3/t11-,12+,13+,15-,16-/m1/s1
InChIKeyVMNGVTHFPLQDBK-YCLREWFLSA-N
XLogP1.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one 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

(3R,3aS,4S,4'S,7aR)-3,4'-dihydroxy-7a-methylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one
CID 102165542
(3S,4'R)-3,4'-dihydroxy-5-methyl-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one
CID 135066891
(4R)-3,3,4-trihydroxyoxan-2-one
CID 89299537
3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 14414155
3-acetyl-3-(cyclohexylmethyl)oxolan-2-one
CID 103343584
(4S)-1-oxaspiro[4.5]decan-4-ol
CID 134985958
3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one
CID 67767152
(1R,2R,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 6410789
(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
CID 10997077
(3S)-2-methyloxolane-2,3-diol
CID 134855830
(4R)-4-(3-methylbut-3-enyl)oxan-2-one
CID 102135669
(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 46218502

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one?
The IUPAC name of (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one (CID 102165536) is (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one.
What is the SMILES notation for (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one?
The canonical SMILES for (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one is C=C(C)[C@]12CCC[C@]3(C(=O)OCC[C@@H]3O)[C@H]1[C@H](O)CC2.
What is the InChIKey of (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one?
The InChIKey is VMNGVTHFPLQDBK-YCLREWFLSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(2)15-6-3-7-16(13(15)11(17)4-8-15)12(18)5-9-20-14(16)19/h11-13,17-18H,1,3-9H2,2H3/t11-,12+,13+,15-,16-/m1/s1.
What are the key properties of (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one?
(3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one has a molecular weight of 280.36 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4'S,7aS)-3,4'-dihydroxy-7a-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one is sourced from PubChem (CID 102165536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).