(1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol

C15H26O3 — CID 101175297

IUPAC(1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol
SMILESCC1(O)CCC[C@@]2(C)C1[C@H]1[C@@H]([C@@H](O)[C@H]2O)C1(C)C
InChIInChI=1S/C15H26O3/c1-13(2)8-9(13)11-14(3,12(17)10(8)16)6-5-7-15(11,4)18/h8-12,16-18H,5-7H2,1-4H3/t8-,9+,10+,11?,12+,14-,15?/m0/s1
InChIKeyUUNJWBKYYKWZPR-KBPUDUHFSA-N
MW254.37 g/mol
LogP1.55
Rot. Bonds

About (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol

(1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol (PubChem CID 101175297) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol.

Molecular Properties

Compound Name(1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol
PubChem CID101175297
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol
SMILESCC1(O)CCC[C@@]2(C)C1[C@H]1[C@@H]([C@@H](O)[C@H]2O)C1(C)C
InChIInChI=1S/C15H26O3/c1-13(2)8-9(13)11-14(3,12(17)10(8)16)6-5-7-15(11,4)18/h8-12,16-18H,5-7H2,1-4H3/t8-,9+,10+,11?,12+,14-,15?/m0/s1
InChIKeyUUNJWBKYYKWZPR-KBPUDUHFSA-N
XLogP1.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol?
The IUPAC name of (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol (CID 101175297) is (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol.
What is the SMILES notation for (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol?
The canonical SMILES for (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol is CC1(O)CCC[C@@]2(C)C1[C@H]1[C@@H]([C@@H](O)[C@H]2O)C1(C)C.
What is the InChIKey of (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol?
The InChIKey is UUNJWBKYYKWZPR-KBPUDUHFSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2)8-9(13)11-14(3,12(17)10(8)16)6-5-7-15(11,4)18/h8-12,16-18H,5-7H2,1-4H3/t8-,9+,10+,11?,12+,14-,15?/m0/s1.
What are the key properties of (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol?
(1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol has a molecular weight of 254.37 g/mol, XLogP of 1.55, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol is sourced from PubChem (CID 101175297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).