(1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol

C15H22O3 — CID 14378703

IUPAC(1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol
SMILESC=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2O)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12-,13+,14+,15-/m0/s1
InChIKeyCHWPMFMUQATVNK-IUCIJCHOSA-N
MW250.34 g/mol
LogP1.80
Rot. Bonds1

About (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol

(1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol (PubChem CID 14378703) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol.

Molecular Properties

Compound Name(1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol
PubChem CID14378703
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol
SMILESC=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2O)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12-,13+,14+,15-/m0/s1
InChIKeyCHWPMFMUQATVNK-IUCIJCHOSA-N
XLogP1.80
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.80
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'}

Analyze (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol?
The IUPAC name of (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol (CID 14378703) is (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol.
What is the SMILES notation for (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol?
The canonical SMILES for (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol is C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2O)CC[C@@H](O)[C@@H]1C.
What is the InChIKey of (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol?
The InChIKey is CHWPMFMUQATVNK-IUCIJCHOSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12-,13+,14+,15-/m0/s1.
What are the key properties of (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol?
(1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol has a molecular weight of 250.34 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol is sourced from PubChem (CID 14378703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).