(1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol

C15H26O3 — CID 46872468

IUPAC(1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol
SMILESCC1=C2[C@@H](O)C(C)(C)C[C@H]2[C@](C)(O)CC[C@@H]1CO
InChIInChI=1S/C15H26O3/c1-9-10(8-16)5-6-15(4,18)11-7-14(2,3)13(17)12(9)11/h10-11,13,16-18H,5-8H2,1-4H3/t10-,11-,13-,15-/m1/s1
InChIKeyKAHAKMSPIVIBRW-NLRBGTRBSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds1

About (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol

(1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol (PubChem CID 46872468) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol.

Molecular Properties

Compound Name(1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol
PubChem CID46872468
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol
SMILESCC1=C2[C@@H](O)C(C)(C)C[C@H]2[C@](C)(O)CC[C@@H]1CO
InChIInChI=1S/C15H26O3/c1-9-10(8-16)5-6-15(4,18)11-7-14(2,3)13(17)12(9)11/h10-11,13,16-18H,5-8H2,1-4H3/t10-,11-,13-,15-/m1/s1
InChIKeyKAHAKMSPIVIBRW-NLRBGTRBSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol?
The IUPAC name of (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol (CID 46872468) is (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol.
What is the SMILES notation for (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol?
The canonical SMILES for (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol is CC1=C2[C@@H](O)C(C)(C)C[C@H]2[C@](C)(O)CC[C@@H]1CO.
What is the InChIKey of (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol?
The InChIKey is KAHAKMSPIVIBRW-NLRBGTRBSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-10(8-16)5-6-15(4,18)11-7-14(2,3)13(17)12(9)11/h10-11,13,16-18H,5-8H2,1-4H3/t10-,11-,13-,15-/m1/s1.
What are the key properties of (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol?
(1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol is sourced from PubChem (CID 46872468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).