(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

C17H26O4 — CID 135066891

IUPAC(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
SMILESC=C(C)C12CCC(O)C1C1(C(=O)OCC[C@H]1O)C(C)CC2
InChIInChI=1S/C17H26O4/c1-10(2)16-7-4-11(3)17(14(16)12(18)5-8-16)13(19)6-9-21-15(17)20/h11-14,18-19H,1,4-9H2,2-3H3/t11?,12?,13-,14?,16?,17?/m1/s1
InChIKeyQQKYMMUBZAQGSD-BLSSYWEOSA-N
MW294.39 g/mol
LogP2.04
Rot. Bonds1

About (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

(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 (PubChem CID 135066891) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135066891
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(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
SMILESC=C(C)C12CCC(O)C1C1(C(=O)OCC[C@H]1O)C(C)CC2
InChIInChI=1S/C17H26O4/c1-10(2)16-7-4-11(3)17(14(16)12(18)5-8-16)13(19)6-9-21-15(17)20/h11-14,18-19H,1,4-9H2,2-3H3/t11?,12?,13-,14?,16?,17?/m1/s1
InChIKeyQQKYMMUBZAQGSD-BLSSYWEOSA-N
XLogP2.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(3R,4S)-4-hydroxy-3-methyloxan-2-one
CID 10654248
8-methyl-1-oxaspiro[4.5]decan-4-ol
CID 165460005
3,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-one
CID 68864647
8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-4-ol
CID 165460008
(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
CID 10997077
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838
(3S)-2-methyloxolane-2,3-diol
CID 134855830
(4R)-3a-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-4-methyl-6a-prop-1-en-2-yl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 162416830

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C12CCC(O)C1C1(C(=O)OCC[C@H]1O)C(C)CC2.
What is the InChIKey of (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?
The InChIKey is QQKYMMUBZAQGSD-BLSSYWEOSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)16-7-4-11(3)17(14(16)12(18)5-8-16)13(19)6-9-21-15(17)20/h11-14,18-19H,1,4-9H2,2-3H3/t11?,12?,13-,14?,16?,17?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 294.39 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135066891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).