(1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol

C15H24O2 — CID 15934383

IUPAC(1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol
SMILESC=C1CC[C@@]2(C(C)C)O[C@H]2[C@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C15H24O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,16)12(11)13(15)17-15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m0/s1
InChIKeyDHOMMAYDBREASS-AICCOOGYSA-N
MW236.35 g/mol
LogP2.91
Rot. Bonds1

About (1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol

(1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol (PubChem CID 15934383) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol.

Molecular Properties

Compound Name(1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol
PubChem CID15934383
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol
SMILESC=C1CC[C@@]2(C(C)C)O[C@H]2[C@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C15H24O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,16)12(11)13(15)17-15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m0/s1
InChIKeyDHOMMAYDBREASS-AICCOOGYSA-N
XLogP2.91
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol?
The IUPAC name of (1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol (CID 15934383) is (1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol.
What is the SMILES notation for (1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol?
The canonical SMILES for (1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol is C=C1CC[C@@]2(C(C)C)O[C@H]2[C@H]2[C@H]1CC[C@]2(C)O.
What is the InChIKey of (1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol?
The InChIKey is DHOMMAYDBREASS-AICCOOGYSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,16)12(11)13(15)17-15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m0/s1.
What are the key properties of (1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol?
(1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol has a molecular weight of 236.35 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4aR,7S,7aR,7bS)-7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol is sourced from PubChem (CID 15934383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).