(1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]

C17H22O2 — CID 11322877

IUPAC(1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]
SMILESCC1(C)[C@H]2CC[C@@]3(COC(c4ccccc4)O3)[C@@H]1C2
InChIInChI=1S/C17H22O2/c1-16(2)13-8-9-17(14(16)10-13)11-18-15(19-17)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14+,15?,17+/m0/s1
InChIKeyCCHHWZOGSZOXBM-HJGDVNRJSA-N
MW258.36 g/mol
LogP3.93
Rot. Bonds1

About (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]

(1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane] (PubChem CID 11322877) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane].

Molecular Properties

Compound Name(1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]
PubChem CID11322877
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]
SMILESCC1(C)[C@H]2CC[C@@]3(COC(c4ccccc4)O3)[C@@H]1C2
InChIInChI=1S/C17H22O2/c1-16(2)13-8-9-17(14(16)10-13)11-18-15(19-17)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14+,15?,17+/m0/s1
InChIKeyCCHHWZOGSZOXBM-HJGDVNRJSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane] with MolForge

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Related Compounds

(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 3034388
2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
CID 23528933
5-(dimethoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
CID 11207486
7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene
CID 86173481
2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile
CID 130873725
(1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]
CID 129438349
(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate
CID 91997093
(4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde
CID 86628866
4-ethenyl-5,5-dimethyl-2-phenyl-1,3-dioxane
CID 68896314
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
5,5-bis(methoxymethyl)-2-phenyl-1,3-dioxane
CID 12721367
(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
CID 11736231

Frequently Asked Questions

What is the IUPAC name of (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]?
The IUPAC name of (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane] (CID 11322877) is (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane].
What is the SMILES notation for (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]?
The canonical SMILES for (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane] is CC1(C)[C@H]2CC[C@@]3(COC(c4ccccc4)O3)[C@@H]1C2.
What is the InChIKey of (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]?
The InChIKey is CCHHWZOGSZOXBM-HJGDVNRJSA-N. The full InChI is InChI=1S/C17H22O2/c1-16(2)13-8-9-17(14(16)10-13)11-18-15(19-17)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14+,15?,17+/m0/s1.
What are the key properties of (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]?
(1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane] has a molecular weight of 258.36 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane] is sourced from PubChem (CID 11322877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).