(1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol

C10H20O3 — CID 56835768

IUPAC(1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol
SMILESCC(C)[C@@H]1CC[C@@H](O)[C@H](O)[C@H](O)C1
InChIInChI=1S/C10H20O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h6-13H,3-5H2,1-2H3/t7-,8-,9-,10+/m1/s1
InChIKeyBQUGXRPPVDFMJZ-KYXWUPHJSA-N
MW188.27 g/mol
LogP0.53
Rot. Bonds1

About (1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol

(1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol (PubChem CID 56835768) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol
PubChem CID56835768
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol
SMILESCC(C)[C@@H]1CC[C@@H](O)[C@H](O)[C@H](O)C1
InChIInChI=1S/C10H20O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h6-13H,3-5H2,1-2H3/t7-,8-,9-,10+/m1/s1
InChIKeyBQUGXRPPVDFMJZ-KYXWUPHJSA-N
XLogP0.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol (CID 56835768) is (1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol is CC(C)[C@@H]1CC[C@@H](O)[C@H](O)[C@H](O)C1.
What is the InChIKey of (1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol?
The InChIKey is BQUGXRPPVDFMJZ-KYXWUPHJSA-N. The full InChI is InChI=1S/C10H20O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h6-13H,3-5H2,1-2H3/t7-,8-,9-,10+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol?
(1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol has a molecular weight of 188.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-5-propan-2-ylcycloheptane-1,2,3-triol is sourced from PubChem (CID 56835768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).