(3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol

C15H26O3 — CID 56958898

IUPAC(3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol
SMILESC[C@@H]1C[C@H](O)C[C@H]2CC[C@@]3(COC(C)(C)O3)[C@]21C
InChIInChI=1S/C15H26O3/c1-10-7-12(16)8-11-5-6-15(14(10,11)4)9-17-13(2,3)18-15/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15-/m1/s1
InChIKeyKIEKVSSCYRSLBN-RKEKIRQTSA-N
MW254.37 g/mol
LogP2.72
Rot. Bonds

About (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol

(3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol (PubChem CID 56958898) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol.

Molecular Properties

Compound Name(3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol
PubChem CID56958898
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol
SMILESC[C@@H]1C[C@H](O)C[C@H]2CC[C@@]3(COC(C)(C)O3)[C@]21C
InChIInChI=1S/C15H26O3/c1-10-7-12(16)8-11-5-6-15(14(10,11)4)9-17-13(2,3)18-15/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15-/m1/s1
InChIKeyKIEKVSSCYRSLBN-RKEKIRQTSA-N
XLogP2.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol?
The IUPAC name of (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol (CID 56958898) is (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol.
What is the SMILES notation for (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol?
The canonical SMILES for (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol is C[C@@H]1C[C@H](O)C[C@H]2CC[C@@]3(COC(C)(C)O3)[C@]21C.
What is the InChIKey of (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol?
The InChIKey is KIEKVSSCYRSLBN-RKEKIRQTSA-N. The full InChI is InChI=1S/C15H26O3/c1-10-7-12(16)8-11-5-6-15(14(10,11)4)9-17-13(2,3)18-15/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15-/m1/s1.
What are the key properties of (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol?
(3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol has a molecular weight of 254.37 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,5'S,7'R,7'aS)-2,2,7',7'a-tetramethylspiro[1,3-dioxolane-4,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-ol is sourced from PubChem (CID 56958898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).