(2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol

C8H12O2 — CID 163419113

IUPAC(2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol
SMILESC=C1[C@H]2CC2[C@H](O)[C@H]1CO
InChIInChI=1S/C8H12O2/c1-4-5-2-6(5)8(10)7(4)3-9/h5-10H,1-3H2/t5-,6?,7+,8+/m1/s1
InChIKeyAGXPPCXVRVZZGR-BJLRKGDGSA-N
MW140.18 g/mol
LogP0.16
Rot. Bonds1

About (2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol

(2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol (PubChem CID 163419113) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol.

Molecular Properties

Compound Name(2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol
PubChem CID163419113
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol
SMILESC=C1[C@H]2CC2[C@H](O)[C@H]1CO
InChIInChI=1S/C8H12O2/c1-4-5-2-6(5)8(10)7(4)3-9/h5-10H,1-3H2/t5-,6?,7+,8+/m1/s1
InChIKeyAGXPPCXVRVZZGR-BJLRKGDGSA-N
XLogP0.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.16
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 (2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol?
The IUPAC name of (2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol (CID 163419113) is (2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol.
What is the SMILES notation for (2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol?
The canonical SMILES for (2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol is C=C1[C@H]2CC2[C@H](O)[C@H]1CO.
What is the InChIKey of (2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol?
The InChIKey is AGXPPCXVRVZZGR-BJLRKGDGSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-5-2-6(5)8(10)7(4)3-9/h5-10H,1-3H2/t5-,6?,7+,8+/m1/s1.
What are the key properties of (2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol?
(2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol has a molecular weight of 140.18 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3-(hydroxymethyl)-4-methylidenebicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 163419113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).