2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol

C15H26O3 — CID 15976575

IUPAC2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol
SMILESC[C@]1(CCC=C(CO)CO)[C@H]2CC[C@]1(C)[C@@H](O)C2
InChIInChI=1S/C15H26O3/c1-14(6-3-4-11(9-16)10-17)12-5-7-15(14,2)13(18)8-12/h4,12-13,16-18H,3,5-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyLXJAYIDTHSGGSL-ZQDZILKHSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds5

About 2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol

2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol (PubChem CID 15976575) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol.

Molecular Properties

Compound Name2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol
PubChem CID15976575
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol
SMILESC[C@]1(CCC=C(CO)CO)[C@H]2CC[C@]1(C)[C@@H](O)C2
InChIInChI=1S/C15H26O3/c1-14(6-3-4-11(9-16)10-17)12-5-7-15(14,2)13(18)8-12/h4,12-13,16-18H,3,5-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyLXJAYIDTHSGGSL-ZQDZILKHSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol?
The IUPAC name of 2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol (CID 15976575) is 2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol.
What is the SMILES notation for 2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol?
The canonical SMILES for 2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol is C[C@]1(CCC=C(CO)CO)[C@H]2CC[C@]1(C)[C@@H](O)C2.
What is the InChIKey of 2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol?
The InChIKey is LXJAYIDTHSGGSL-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H26O3/c1-14(6-3-4-11(9-16)10-17)12-5-7-15(14,2)13(18)8-12/h4,12-13,16-18H,3,5-10H2,1-2H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of 2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol?
2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,2S,4S,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol is sourced from PubChem (CID 15976575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).