(3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol

C15H26O2 — CID 163017366

IUPAC(3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol
SMILESC=C1CC[C@@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@H]2[C@@H]1O
InChIInChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)14(17)13(11)15/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyYYJZEVFUWRXYOT-UXXRCYHCSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds1

About (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol

(3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol (PubChem CID 163017366) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol.

Molecular Properties

Compound Name(3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol
PubChem CID163017366
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol
SMILESC=C1CC[C@@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@H]2[C@@H]1O
InChIInChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)14(17)13(11)15/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyYYJZEVFUWRXYOT-UXXRCYHCSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol?
The IUPAC name of (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol (CID 163017366) is (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol.
What is the SMILES notation for (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol?
The canonical SMILES for (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol is C=C1CC[C@@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@H]2[C@@H]1O.
What is the InChIKey of (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol?
The InChIKey is YYJZEVFUWRXYOT-UXXRCYHCSA-N. The full InChI is InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)14(17)13(11)15/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol?
(3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol is sourced from PubChem (CID 163017366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).