(3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one

C16H24O3 — CID 101398285

IUPAC(3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one
SMILESCC(C)OC1C=C[C@]2(CC[C@@]3(C)CCCC(=O)[C@H]32)O1
InChIInChI=1S/C16H24O3/c1-11(2)18-13-6-8-16(19-13)10-9-15(3)7-4-5-12(17)14(15)16/h6,8,11,13-14H,4-5,7,9-10H2,1-3H3/t13?,14-,15-,16-/m1/s1
InChIKeyKZNQDYPMKAAXHZ-VZMGZUMBSA-N
MW264.37 g/mol
LogP3.23
Rot. Bonds2

About (3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one

(3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one (PubChem CID 101398285) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one
PubChem CID101398285
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one
SMILESCC(C)OC1C=C[C@]2(CC[C@@]3(C)CCCC(=O)[C@H]32)O1
InChIInChI=1S/C16H24O3/c1-11(2)18-13-6-8-16(19-13)10-9-15(3)7-4-5-12(17)14(15)16/h6,8,11,13-14H,4-5,7,9-10H2,1-3H3/t13?,14-,15-,16-/m1/s1
InChIKeyKZNQDYPMKAAXHZ-VZMGZUMBSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one?
The IUPAC name of (3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one (CID 101398285) is (3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one.
What is the SMILES notation for (3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one?
The canonical SMILES for (3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one is CC(C)OC1C=C[C@]2(CC[C@@]3(C)CCCC(=O)[C@H]32)O1.
What is the InChIKey of (3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one?
The InChIKey is KZNQDYPMKAAXHZ-VZMGZUMBSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)18-13-6-8-16(19-13)10-9-15(3)7-4-5-12(17)14(15)16/h6,8,11,13-14H,4-5,7,9-10H2,1-3H3/t13?,14-,15-,16-/m1/s1.
What are the key properties of (3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one?
(3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one has a molecular weight of 264.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one is sourced from PubChem (CID 101398285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).