(2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one

C16H24O4 — CID 163130252

IUPAC(2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
SMILESCO[C@@H]1OC(=O)[C@@]2(C[C@H]3C=C(C)CC[C@H]3C2(C)C)[C@@H]1O
InChIInChI=1S/C16H24O4/c1-9-5-6-11-10(7-9)8-16(15(11,2)3)12(17)13(19-4)20-14(16)18/h7,10-13,17H,5-6,8H2,1-4H3/t10-,11-,12-,13-,16-/m1/s1
InChIKeyFWJHXCUDYYDBKW-WWRHJZOGSA-N
MW280.36 g/mol
LogP2.27
Rot. Bonds1

About (2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one

(2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one (PubChem CID 163130252) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one.

Molecular Properties

Compound Name(2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
PubChem CID163130252
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
SMILESCO[C@@H]1OC(=O)[C@@]2(C[C@H]3C=C(C)CC[C@H]3C2(C)C)[C@@H]1O
InChIInChI=1S/C16H24O4/c1-9-5-6-11-10(7-9)8-16(15(11,2)3)12(17)13(19-4)20-14(16)18/h7,10-13,17H,5-6,8H2,1-4H3/t10-,11-,12-,13-,16-/m1/s1
InChIKeyFWJHXCUDYYDBKW-WWRHJZOGSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one?
The IUPAC name of (2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one (CID 163130252) is (2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one.
What is the SMILES notation for (2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one?
The canonical SMILES for (2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one is CO[C@@H]1OC(=O)[C@@]2(C[C@H]3C=C(C)CC[C@H]3C2(C)C)[C@@H]1O.
What is the InChIKey of (2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one?
The InChIKey is FWJHXCUDYYDBKW-WWRHJZOGSA-N. The full InChI is InChI=1S/C16H24O4/c1-9-5-6-11-10(7-9)8-16(15(11,2)3)12(17)13(19-4)20-14(16)18/h7,10-13,17H,5-6,8H2,1-4H3/t10-,11-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one?
(2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one has a molecular weight of 280.36 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,4'S,5'R,7aS)-4'-hydroxy-5'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one is sourced from PubChem (CID 163130252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).