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

C15H20O4 — CID 10445511

IUPAC(1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=C[C@@H](O)[C@@H]1C
InChIInChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h4-6,9,11-13,16-18H,1,7H2,2-3H3/t9-,11+,12+,13+,14+,15-/m0/s1
InChIKeyLLKUBNIUIWQJBY-ARYYTZDLSA-N
MW264.32 g/mol
LogP0.55
Rot. Bonds2

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

(1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol (PubChem CID 10445511) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol.

Molecular Properties

Compound Name(1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol
PubChem CID10445511
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=C[C@@H](O)[C@@H]1C
InChIInChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h4-6,9,11-13,16-18H,1,7H2,2-3H3/t9-,11+,12+,13+,14+,15-/m0/s1
InChIKeyLLKUBNIUIWQJBY-ARYYTZDLSA-N
XLogP0.55
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol?
The IUPAC name of (1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol (CID 10445511) is (1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol.
What is the SMILES notation for (1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol?
The canonical SMILES for (1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol is C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=C[C@@H](O)[C@@H]1C.
What is the InChIKey of (1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol?
The InChIKey is LLKUBNIUIWQJBY-ARYYTZDLSA-N. The full InChI is InChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h4-6,9,11-13,16-18H,1,7H2,2-3H3/t9-,11+,12+,13+,14+,15-/m0/s1.
What are the key properties of (1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol?
(1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol has a molecular weight of 264.32 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol is sourced from PubChem (CID 10445511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).