(7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione

C15H20O4 — CID 45101834

IUPAC(7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione
SMILESCC1(C)OC[C@H](C[C@]23CCC(=O)C=C2CCC3=O)O1
InChIInChI=1S/C15H20O4/c1-14(2)18-9-12(19-14)8-15-6-5-11(16)7-10(15)3-4-13(15)17/h7,12H,3-6,8-9H2,1-2H3/t12-,15+/m0/s1
InChIKeyWSACWCWZBQHSCD-SWLSCSKDSA-N
MW264.32 g/mol
LogP2.17
Rot. Bonds2

About (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione

(7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione (PubChem CID 45101834) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione.

Molecular Properties

Compound Name(7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione
PubChem CID45101834
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione
SMILESCC1(C)OC[C@H](C[C@]23CCC(=O)C=C2CCC3=O)O1
InChIInChI=1S/C15H20O4/c1-14(2)18-9-12(19-14)8-15-6-5-11(16)7-10(15)3-4-13(15)17/h7,12H,3-6,8-9H2,1-2H3/t12-,15+/m0/s1
InChIKeyWSACWCWZBQHSCD-SWLSCSKDSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione with MolForge

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Related Compounds

(1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile
CID 11222658
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 45101837
(4S)-4-[(1-iodocyclopropyl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 66849166
(4R)-4-(cyclopropylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 123766397
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid
CID 78010924
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclopropane-1-sulfonyl bromide
CID 89253259
bis(4-chlorophenyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phosphane
CID 145039317
(4S)-4-[(1-benzylsulfonylcyclopropyl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 157116282
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-bis(4-methoxy-2,6-dimethylphenyl)phosphane
CID 145039301
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
(4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one
CID 143841960

Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione?
The IUPAC name of (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione (CID 45101834) is (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione.
What is the SMILES notation for (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione?
The canonical SMILES for (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione is CC1(C)OC[C@H](C[C@]23CCC(=O)C=C2CCC3=O)O1.
What is the InChIKey of (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione?
The InChIKey is WSACWCWZBQHSCD-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(2)18-9-12(19-14)8-15-6-5-11(16)7-10(15)3-4-13(15)17/h7,12H,3-6,8-9H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione?
(7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione has a molecular weight of 264.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione is sourced from PubChem (CID 45101834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).