[(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol

C12H20O2 — CID 138974815

IUPAC[(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol
SMILESC=C(C)[C@H]1C[C@@H]2CC(CO)(CO)C[C@@H]21
InChIInChI=1S/C12H20O2/c1-8(2)10-3-9-4-12(6-13,7-14)5-11(9)10/h9-11,13-14H,1,3-7H2,2H3/t9-,10-,11+/m1/s1
InChIKeyYPANMZQDKNLMFQ-MXWKQRLJSA-N
MW196.29 g/mol
LogP1.58
Rot. Bonds3

About [(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol

[(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol (PubChem CID 138974815) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol.

Molecular Properties

Compound Name[(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol
PubChem CID138974815
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol
SMILESC=C(C)[C@H]1C[C@@H]2CC(CO)(CO)C[C@@H]21
InChIInChI=1S/C12H20O2/c1-8(2)10-3-9-4-12(6-13,7-14)5-11(9)10/h9-11,13-14H,1,3-7H2,2H3/t9-,10-,11+/m1/s1
InChIKeyYPANMZQDKNLMFQ-MXWKQRLJSA-N
XLogP1.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol?
The IUPAC name of [(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol (CID 138974815) is [(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol.
What is the SMILES notation for [(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol?
The canonical SMILES for [(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol is C=C(C)[C@H]1C[C@@H]2CC(CO)(CO)C[C@@H]21.
What is the InChIKey of [(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol?
The InChIKey is YPANMZQDKNLMFQ-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)10-3-9-4-12(6-13,7-14)5-11(9)10/h9-11,13-14H,1,3-7H2,2H3/t9-,10-,11+/m1/s1.
What are the key properties of [(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol?
[(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol has a molecular weight of 196.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-yl-3-bicyclo[3.2.0]heptanyl]methanol is sourced from PubChem (CID 138974815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).