(3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol

C15H28O3 — CID 163008999

IUPAC(3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol
SMILESC[C@@H]1[C@@H]2CC[C@@]1(C)O[C@@]2(C)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C15H28O3/c1-10-11-6-8-14(10,4)18-15(11,5)9-7-12(16)13(2,3)17/h10-12,16-17H,6-9H2,1-5H3/t10-,11+,12+,14-,15+/m1/s1
InChIKeyRZJPJRLNBRMDTP-NUNXZZDCSA-N
MW256.39 g/mol
LogP2.49
Rot. Bonds4

About (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol

(3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol (PubChem CID 163008999) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol.

Molecular Properties

Compound Name(3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol
PubChem CID163008999
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol
SMILESC[C@@H]1[C@@H]2CC[C@@]1(C)O[C@@]2(C)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C15H28O3/c1-10-11-6-8-14(10,4)18-15(11,5)9-7-12(16)13(2,3)17/h10-12,16-17H,6-9H2,1-5H3/t10-,11+,12+,14-,15+/m1/s1
InChIKeyRZJPJRLNBRMDTP-NUNXZZDCSA-N
XLogP2.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

beta-Kessyl alcohol
CID 131751163
2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethan-1-ol
CID 14466830
Buchariol
CID 101009028
(1R,2R,3S,6R,7R,8S,10S)-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-3,8-diol
CID 101621382
7alpha,10alpha-Epoxyguaiane-4alpha,11-diol
CID 102519761
2-[4,5-Bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol
CID 14466829
Cyclocerberidol
CID 14466834
Cyclonerodiol oxide
CID 54753974
Orientalol E
CID 637282
(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol
CID 11402170
(1R,2S,3R)-3-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,2-dimethylcyclopentan-1-ol
CID 14336612
Chrysothol
CID 16085188

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol?
The IUPAC name of (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol (CID 163008999) is (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol.
What is the SMILES notation for (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol?
The canonical SMILES for (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol is C[C@@H]1[C@@H]2CC[C@@]1(C)O[C@@]2(C)CC[C@H](O)C(C)(C)O.
What is the InChIKey of (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol?
The InChIKey is RZJPJRLNBRMDTP-NUNXZZDCSA-N. The full InChI is InChI=1S/C15H28O3/c1-10-11-6-8-14(10,4)18-15(11,5)9-7-12(16)13(2,3)17/h10-12,16-17H,6-9H2,1-5H3/t10-,11+,12+,14-,15+/m1/s1.
What are the key properties of (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol?
(3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol has a molecular weight of 256.39 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-5-[(1R,3S,4S,7R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]pentane-2,3-diol is sourced from PubChem (CID 163008999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).