(3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane]

C14H24O2 — CID 11775816

IUPAC(3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane]
SMILESCC1(C)CCC[C@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C14H24O2/c1-12(2)6-4-7-13(3)11(12)5-8-14(13)15-9-10-16-14/h11H,4-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyHTUNJLJHSPHOKK-WCQYABFASA-N
MW224.34 g/mol
LogP3.36
Rot. Bonds

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

(3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane] (PubChem CID 11775816) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane]
PubChem CID11775816
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane]
SMILESCC1(C)CCC[C@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C14H24O2/c1-12(2)6-4-7-13(3)11(12)5-8-14(13)15-9-10-16-14/h11H,4-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyHTUNJLJHSPHOKK-WCQYABFASA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Androstan-17-one, cyclic ethylene acetal
CID 567563
2-(2,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)-2,4-dimethyl-1,3-dioxolane
CID 20829154
(1'R,3'aR,7'aR)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-ol
CID 60149236
(3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane]
CID 71518468
(1'S,3'R,6'R,7'R)-3',6'-dimethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,4'-tricyclo[4.3.1.03,7]decane]
CID 134916883
(3R,3aS,7S,7aS)-3,3a,7,7a-tetramethylspiro[1,2,3,4,5,7-hexahydroindene-6,2'-1,3-dioxolane]-1-ol
CID 10890465
(3R,3aS,7S,7aS)-3,3a,7,7a-tetramethylspiro[1,2,3,4,5,7-hexahydroindene-6,2'-1,3-dioxolane]
CID 10988345
7,7,8-Trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
CID 15319386
(1'R,3'S,4'R)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
CID 15319387
(+/-)-(3a'S,7a'R)-4',4',7a'-trimethylhexahydrospiro[[1,3]dioxolane-2,1'-inden]-5'(6'H)-one
CID 10354195
Spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]
CID 21358814
(5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 26476759

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane]?
The IUPAC name of (3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane] (CID 11775816) is (3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane].
What is the SMILES notation for (3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane]?
The canonical SMILES for (3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane] is CC1(C)CCC[C@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane]?
The InChIKey is HTUNJLJHSPHOKK-WCQYABFASA-N. The full InChI is InChI=1S/C14H24O2/c1-12(2)6-4-7-13(3)11(12)5-8-14(13)15-9-10-16-14/h11H,4-10H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of (3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane]?
(3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane] has a molecular weight of 224.34 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3a,7,7-trimethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 11775816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).