(3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one

C17H24O3 — CID 177438397

IUPAC(3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one
SMILESCCC[C@@H]1C(=O)[C@@H](CCC)C2(OCCO2)C2=CC=C[C@H]21
InChIInChI=1S/C17H24O3/c1-3-6-13-12-8-5-9-14(12)17(19-10-11-20-17)15(7-4-2)16(13)18/h5,8-9,12-13,15H,3-4,6-7,10-11H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeyNTCXNWFFXBMQAA-KCQAQPDRSA-N
MW276.38 g/mol
LogP3.26
Rot. Bonds4

About (3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one

(3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one (PubChem CID 177438397) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one.

Molecular Properties

Compound Name(3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one
PubChem CID177438397
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one
SMILESCCC[C@@H]1C(=O)[C@@H](CCC)C2(OCCO2)C2=CC=C[C@H]21
InChIInChI=1S/C17H24O3/c1-3-6-13-12-8-5-9-14(12)17(19-10-11-20-17)15(7-4-2)16(13)18/h5,8-9,12-13,15H,3-4,6-7,10-11H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeyNTCXNWFFXBMQAA-KCQAQPDRSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one?
The IUPAC name of (3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one (CID 177438397) is (3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one.
What is the SMILES notation for (3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one?
The canonical SMILES for (3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one is CCC[C@@H]1C(=O)[C@@H](CCC)C2(OCCO2)C2=CC=C[C@H]21.
What is the InChIKey of (3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one?
The InChIKey is NTCXNWFFXBMQAA-KCQAQPDRSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-6-13-12-8-5-9-14(12)17(19-10-11-20-17)15(7-4-2)16(13)18/h5,8-9,12-13,15H,3-4,6-7,10-11H2,1-2H3/t12-,13-,15+/m0/s1.
What are the key properties of (3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one?
(3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one has a molecular weight of 276.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one is sourced from PubChem (CID 177438397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).