(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one

C12H14O3 — CID 134969349

IUPAC(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one
SMILESC[C@]12CCC3(C=C1C=CC2=O)OCCO3
InChIInChI=1S/C12H14O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h2-3,8H,4-7H2,1H3/t11-/m0/s1
InChIKeyYIRNORPTNWDNMH-NSHDSACASA-N
MW206.24 g/mol
LogP1.59
Rot. Bonds

About (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one

(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one (PubChem CID 134969349) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one.

Molecular Properties

Compound Name(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one
PubChem CID134969349
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one
SMILESC[C@]12CCC3(C=C1C=CC2=O)OCCO3
InChIInChI=1S/C12H14O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h2-3,8H,4-7H2,1H3/t11-/m0/s1
InChIKeyYIRNORPTNWDNMH-NSHDSACASA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxaspiro[4.5]dec-6-en-8-one, 7,9,9-trimethyl-
CID 11769425
(2S,3S)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 21681548
2,7,9,9-Tetramethyl-1,4-dioxaspiro[4,5]dec-6-en-8-one
CID 13209183
2,3,7,9,9-Pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 70873388
6,9,9-Trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 139606262
7,9-Dimethyl-9-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 141870200
3,5,5-Trimethyl-4-methylidenecyclohex-2-en-1-one;7,9,9-trimethyl-8-methylidene-1,4-dioxaspiro[4.5]dec-6-ene
CID 159606980
6,6,10-Trimethyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 10888846
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
CID 11953574
(2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 11991870
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
CID 71475225

Frequently Asked Questions

What is the IUPAC name of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one?
The IUPAC name of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one (CID 134969349) is (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one.
What is the SMILES notation for (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one?
The canonical SMILES for (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one is C[C@]12CCC3(C=C1C=CC2=O)OCCO3.
What is the InChIKey of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one?
The InChIKey is YIRNORPTNWDNMH-NSHDSACASA-N. The full InChI is InChI=1S/C12H14O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h2-3,8H,4-7H2,1H3/t11-/m0/s1.
What are the key properties of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one?
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one has a molecular weight of 206.24 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one is sourced from PubChem (CID 134969349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).