(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

C14H22O4 — CID 102165542

IUPAC(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
SMILESC[C@]12CCC[C@]3(C(=O)OCC[C@@H]3O)[C@H]1[C@H](O)CC2
InChIInChI=1S/C14H22O4/c1-13-5-2-6-14(11(13)9(15)3-7-13)10(16)4-8-18-12(14)17/h9-11,15-16H,2-8H2,1H3/t9-,10+,11+,13-,14-/m1/s1
InChIKeySRZWHLJRMKWTKB-CAFXUDQZSA-N
MW254.33 g/mol
LogP1.24
Rot. Bonds

About (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

(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 (PubChem CID 102165542) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102165542
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(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
SMILESC[C@]12CCC[C@]3(C(=O)OCC[C@@H]3O)[C@H]1[C@H](O)CC2
InChIInChI=1S/C14H22O4/c1-13-5-2-6-14(11(13)9(15)3-7-13)10(16)4-8-18-12(14)17/h9-11,15-16H,2-8H2,1H3/t9-,10+,11+,13-,14-/m1/s1
InChIKeySRZWHLJRMKWTKB-CAFXUDQZSA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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,7aR)-3,4'-dihydroxy-7a-methylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one?
The InChIKey is SRZWHLJRMKWTKB-CAFXUDQZSA-N. The full InChI is InChI=1S/C14H22O4/c1-13-5-2-6-14(11(13)9(15)3-7-13)10(16)4-8-18-12(14)17/h9-11,15-16H,2-8H2,1H3/t9-,10+,11+,13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 254.33 g/mol, XLogP of 1.24, 0 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,7aR)-3,4'-dihydroxy-7a-methylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxane]-2'-one is sourced from PubChem (CID 102165542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).