(3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one

C14H22O3 — CID 10922603

IUPAC(3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one
SMILESCC1(C)[C@H]2CCC(=O)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C14H22O3/c1-12(2)10-4-5-11(15)13(10,3)6-7-14(12)16-8-9-17-14/h10H,4-9H2,1-3H3/t10-,13+/m1/s1
InChIKeyWNGJYVRKPMUEQR-MFKMUULPSA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds

About (3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one

(3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one (PubChem CID 10922603) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one.

Molecular Properties

Compound Name(3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one
PubChem CID10922603
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one
SMILESCC1(C)[C@H]2CCC(=O)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C14H22O3/c1-12(2)10-4-5-11(15)13(10,3)6-7-14(12)16-8-9-17-14/h10H,4-9H2,1-3H3/t10-,13+/m1/s1
InChIKeyWNGJYVRKPMUEQR-MFKMUULPSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one?
The IUPAC name of (3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one (CID 10922603) is (3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one.
What is the SMILES notation for (3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one?
The canonical SMILES for (3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one is CC1(C)[C@H]2CCC(=O)[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one?
The InChIKey is WNGJYVRKPMUEQR-MFKMUULPSA-N. The full InChI is InChI=1S/C14H22O3/c1-12(2)10-4-5-11(15)13(10,3)6-7-14(12)16-8-9-17-14/h10H,4-9H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of (3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one?
(3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one has a molecular weight of 238.33 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one is sourced from PubChem (CID 10922603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).