(1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol

C15H26O2 — CID 98049942

IUPAC(1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
SMILESCC(C)[C@@H]1[C@H]2C[C@]3(C)[C@@H]([C@@H]21)[C@](C)(O)CC[C@@H]3O
InChIInChI=1S/C15H26O2/c1-8(2)11-9-7-14(3)10(16)5-6-15(4,17)13(14)12(9)11/h8-13,16-17H,5-7H2,1-4H3/t9-,10+,11-,12+,13-,14+,15-/m1/s1
InChIKeyHAGUIOILOILJEM-JPSNCLMPSA-N
MW238.37 g/mol
LogP2.44
Rot. Bonds1

About (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol

(1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol (PubChem CID 98049942) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol.

Molecular Properties

Compound Name(1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
PubChem CID98049942
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
SMILESCC(C)[C@@H]1[C@H]2C[C@]3(C)[C@@H]([C@@H]21)[C@](C)(O)CC[C@@H]3O
InChIInChI=1S/C15H26O2/c1-8(2)11-9-7-14(3)10(16)5-6-15(4,17)13(14)12(9)11/h8-13,16-17H,5-7H2,1-4H3/t9-,10+,11-,12+,13-,14+,15-/m1/s1
InChIKeyHAGUIOILOILJEM-JPSNCLMPSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol with MolForge

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Related Compounds

(1R,1aR,1bR,2S,5R,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
CID 15828236
(1S,1aS,1bS,5R,5aR)-5a-methyl-2-methylidene-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-5-ol
CID 163191309
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CID 130694777
trans-(2R,4R)-1-methyl-4-propan-2-ylcyclohexane-1,2-diol
CID 54292427
(1R,4S,4aS,5R,6S,8aR)-6-[(2S)-1-hydroxypropan-2-yl]-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 14110902
(2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 14864737
(1S,4R,4aS,5S,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 90838140
5-bromo-4,8-dimethyl-15-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol
CID 75182968
(1R,2S,3S,5S,6R,7S,8S)-2-(hydroxymethyl)-8-methyl-5-propan-2-yltricyclo[4.4.0.02,7]decane-3,8-diol
CID 139588324
4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 75053458
cis-(1R,2R)-1-methyl-2-propan-2-ylcyclopentan-1-ol
CID 158874958
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol?
The IUPAC name of (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol (CID 98049942) is (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol.
What is the SMILES notation for (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol?
The canonical SMILES for (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol is CC(C)[C@@H]1[C@H]2C[C@]3(C)[C@@H]([C@@H]21)[C@](C)(O)CC[C@@H]3O.
What is the InChIKey of (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol?
The InChIKey is HAGUIOILOILJEM-JPSNCLMPSA-N. The full InChI is InChI=1S/C15H26O2/c1-8(2)11-9-7-14(3)10(16)5-6-15(4,17)13(14)12(9)11/h8-13,16-17H,5-7H2,1-4H3/t9-,10+,11-,12+,13-,14+,15-/m1/s1.
What are the key properties of (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol?
(1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol has a molecular weight of 238.37 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol is sourced from PubChem (CID 98049942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).