(1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol

C13H18O2 — CID 23245250

IUPAC(1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
SMILESC=CC[C@]12C=CC[C@H]3O[C@]31CCC[C@H]2O
InChIInChI=1S/C13H18O2/c1-2-7-12-8-4-6-11-13(12,15-11)9-3-5-10(12)14/h2,4,8,10-11,14H,1,3,5-7,9H2/t10-,11-,12-,13-/m1/s1
InChIKeyPDUJPWXKRJVULX-FDYHWXHSSA-N
MW206.28 g/mol
LogP2.19
Rot. Bonds2

About (1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol

(1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol (PubChem CID 23245250) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol.

Molecular Properties

Compound Name(1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
PubChem CID23245250
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
SMILESC=CC[C@]12C=CC[C@H]3O[C@]31CCC[C@H]2O
InChIInChI=1S/C13H18O2/c1-2-7-12-8-4-6-11-13(12,15-11)9-3-5-10(12)14/h2,4,8,10-11,14H,1,3,5-7,9H2/t10-,11-,12-,13-/m1/s1
InChIKeyPDUJPWXKRJVULX-FDYHWXHSSA-N
XLogP2.19
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.19
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 (1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
The IUPAC name of (1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol (CID 23245250) is (1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol.
What is the SMILES notation for (1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
The canonical SMILES for (1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol is C=CC[C@]12C=CC[C@H]3O[C@]31CCC[C@H]2O.
What is the InChIKey of (1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
The InChIKey is PDUJPWXKRJVULX-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-7-12-8-4-6-11-13(12,15-11)9-3-5-10(12)14/h2,4,8,10-11,14H,1,3,5-7,9H2/t10-,11-,12-,13-/m1/s1.
What are the key properties of (1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
(1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol has a molecular weight of 206.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4aR,5R,8aS)-4a-prop-2-enyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol is sourced from PubChem (CID 23245250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).