(1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol

C15H20O3 — CID 10083350

IUPAC(1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=CC[C@@H]1C
InChIInChI=1S/C15H20O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h4,6-7,9,12-13,16-17H,2,5,8H2,1,3H3/t9-,12+,13+,14+,15-/m0/s1
InChIKeyQINRUZADLMGSLB-BGJHODNPSA-N
MW248.32 g/mol
LogP1.58
Rot. Bonds2

About (1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol

(1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol (PubChem CID 10083350) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol.

Molecular Properties

Compound Name(1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol
PubChem CID10083350
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=CC[C@@H]1C
InChIInChI=1S/C15H20O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h4,6-7,9,12-13,16-17H,2,5,8H2,1,3H3/t9-,12+,13+,14+,15-/m0/s1
InChIKeyQINRUZADLMGSLB-BGJHODNPSA-N
XLogP1.58
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol?
The IUPAC name of (1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol (CID 10083350) is (1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol.
What is the SMILES notation for (1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol?
The canonical SMILES for (1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol is C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=CC[C@@H]1C.
What is the InChIKey of (1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol?
The InChIKey is QINRUZADLMGSLB-BGJHODNPSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h4,6-7,9,12-13,16-17H,2,5,8H2,1,3H3/t9-,12+,13+,14+,15-/m0/s1.
What are the key properties of (1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol?
(1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol has a molecular weight of 248.32 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol is sourced from PubChem (CID 10083350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).