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

C14H22O3 — CID 10354195

IUPAC(3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C14H22O3/c1-12(2)10-4-7-14(16-8-9-17-14)13(10,3)6-5-11(12)15/h10H,4-9H2,1-3H3/t10-,13+/m0/s1
InChIKeyDTMAOCQIYPJKOM-GXFFZTMASA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds

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

(3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one (PubChem CID 10354195) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one.

Molecular Properties

Compound Name(3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one
PubChem CID10354195
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C14H22O3/c1-12(2)10-4-7-14(16-8-9-17-14)13(10,3)6-5-11(12)15/h10H,4-9H2,1-3H3/t10-,13+/m0/s1
InChIKeyDTMAOCQIYPJKOM-GXFFZTMASA-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'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one?
The IUPAC name of (3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one (CID 10354195) is (3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one.
What is the SMILES notation for (3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one?
The canonical SMILES for (3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one is CC1(C)C(=O)CC[C@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one?
The InChIKey is DTMAOCQIYPJKOM-GXFFZTMASA-N. The full InChI is InChI=1S/C14H22O3/c1-12(2)10-4-7-14(16-8-9-17-14)13(10,3)6-5-11(12)15/h10H,4-9H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of (3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one?
(3'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-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'aS,7'aR)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,1'-3,3a,6,7-tetrahydro-2H-indene]-5'-one is sourced from PubChem (CID 10354195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).