(1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol

C20H30O3 — CID 10639287

IUPAC(1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol
SMILESCCC[C@H](OC[C@@]1(O)[C@@H]2C[C@H](C[C@@H]1O)C2(C)C)c1ccccc1
InChIInChI=1S/C20H30O3/c1-4-8-16(14-9-6-5-7-10-14)23-13-20(22)17-11-15(12-18(20)21)19(17,2)3/h5-7,9-10,15-18,21-22H,4,8,11-13H2,1-3H3/t15-,16+,17-,18+,20-/m1/s1
InChIKeyWKTLYMVLCPCNAA-IHEQNBGGSA-N
MW318.46 g/mol
LogP3.70
Rot. Bonds6

About (1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol

(1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol (PubChem CID 10639287) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol
PubChem CID10639287
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol
SMILESCCC[C@H](OC[C@@]1(O)[C@@H]2C[C@H](C[C@@H]1O)C2(C)C)c1ccccc1
InChIInChI=1S/C20H30O3/c1-4-8-16(14-9-6-5-7-10-14)23-13-20(22)17-11-15(12-18(20)21)19(17,2)3/h5-7,9-10,15-18,21-22H,4,8,11-13H2,1-3H3/t15-,16+,17-,18+,20-/m1/s1
InChIKeyWKTLYMVLCPCNAA-IHEQNBGGSA-N
XLogP3.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol?
The IUPAC name of (1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol (CID 10639287) is (1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol.
What is the SMILES notation for (1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol?
The canonical SMILES for (1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol is CCC[C@H](OC[C@@]1(O)[C@@H]2C[C@H](C[C@@H]1O)C2(C)C)c1ccccc1.
What is the InChIKey of (1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol?
The InChIKey is WKTLYMVLCPCNAA-IHEQNBGGSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-8-16(14-9-6-5-7-10-14)23-13-20(22)17-11-15(12-18(20)21)19(17,2)3/h5-7,9-10,15-18,21-22H,4,8,11-13H2,1-3H3/t15-,16+,17-,18+,20-/m1/s1.
What are the key properties of (1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol?
(1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol has a molecular weight of 318.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R)-6,6-dimethyl-2-[[(1S)-1-phenylbutoxy]methyl]bicyclo[3.1.1]heptane-2,3-diol is sourced from PubChem (CID 10639287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).