(1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen

C16H34O2 — CID 158497241

IUPAC(1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen
SMILESC.CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](O)C1.[H][H].[H][H]
InChIInChI=1S/C15H26O2.CH4.2H2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15;;;/h5,10,12-13,16-17H,6-9H2,1-4H3;1H4;2*1H/t12-,13+,14-,15+;;;/m0.../s1
InChIKeyHJLHEIILSCZWCC-PZMYWKKGSA-N
MW258.45 g/mol
LogP4.02
Rot. Bonds1

About (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen

(1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen (PubChem CID 158497241) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen.

Molecular Properties

Compound Name(1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen
PubChem CID158497241
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name(1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen
SMILESC.CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](O)C1.[H][H].[H][H]
InChIInChI=1S/C15H26O2.CH4.2H2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15;;;/h5,10,12-13,16-17H,6-9H2,1-4H3;1H4;2*1H/t12-,13+,14-,15+;;;/m0.../s1
InChIKeyHJLHEIILSCZWCC-PZMYWKKGSA-N
XLogP4.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen with MolForge

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Related Compounds

(1R,2S,3aS,8aR)-3a,6-dimethyl-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulene-1,2-diol
CID 10376935
Jaeschkeanadiol
CID 10125228
Cyclooctatin
CID 5467942
(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
CID 46211176
17-Hydroxycyclooctatin, (rel)-
CID 52937079
Fusicocca-1,10(14)-diene-8beta,16-diol
CID 90657589
poricotriol G
CID 51039395
8Beta-Hydroxypachydictyol A
CID 53325968
Caf603
CID 102427588
Sarcophytol L
CID 11609191
(1R,3R,3aS,4S,6Z,7R,9aR,10aR)-1-(hydroxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d]cyclooctene-3,4-diol
CID 132282047
1(15),8(19)-Trinervitadiene-3alpha,5alpha,18-triol
CID 9883561

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen?
The IUPAC name of (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen (CID 158497241) is (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen.
What is the SMILES notation for (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen?
The canonical SMILES for (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen is C.CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](O)C1.[H][H].[H][H].
What is the InChIKey of (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen?
The InChIKey is HJLHEIILSCZWCC-PZMYWKKGSA-N. The full InChI is InChI=1S/C15H26O2.CH4.2H2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15;;;/h5,10,12-13,16-17H,6-9H2,1-4H3;1H4;2*1H/t12-,13+,14-,15+;;;/m0.../s1.
What are the key properties of (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen?
(1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen has a molecular weight of 258.45 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen is sourced from PubChem (CID 158497241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).