(1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde

C15H18O5 — CID 3043895

IUPAC(1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde
SMILESC[C@H]1[C@@H](O)[C@H]2O[C@H]2C2=CC(=O)C3(CC21C)O[C@]3(C)C=O
InChIInChI=1S/C15H18O5/c1-7-10(18)12-11(19-12)8-4-9(17)15(5-13(7,8)2)14(3,6-16)20-15/h4,6-7,10-12,18H,5H2,1-3H3/t7-,10+,11-,12+,13?,14+,15?/m0/s1
InChIKeyJEEVPUIUWRQPCU-ZBEIYLNJSA-N
MW278.30 g/mol
LogP0.40
Rot. Bonds1

About (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde

(1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde (PubChem CID 3043895) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde.

Molecular Properties

Compound Name(1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde
PubChem CID3043895
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde
SMILESC[C@H]1[C@@H](O)[C@H]2O[C@H]2C2=CC(=O)C3(CC21C)O[C@]3(C)C=O
InChIInChI=1S/C15H18O5/c1-7-10(18)12-11(19-12)8-4-9(17)15(5-13(7,8)2)14(3,6-16)20-15/h4,6-7,10-12,18H,5H2,1-3H3/t7-,10+,11-,12+,13?,14+,15?/m0/s1
InChIKeyJEEVPUIUWRQPCU-ZBEIYLNJSA-N
XLogP0.40
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde?
The IUPAC name of (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde (CID 3043895) is (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde.
What is the SMILES notation for (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde?
The canonical SMILES for (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde is C[C@H]1[C@@H](O)[C@H]2O[C@H]2C2=CC(=O)C3(CC21C)O[C@]3(C)C=O.
What is the InChIKey of (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde?
The InChIKey is JEEVPUIUWRQPCU-ZBEIYLNJSA-N. The full InChI is InChI=1S/C15H18O5/c1-7-10(18)12-11(19-12)8-4-9(17)15(5-13(7,8)2)14(3,6-16)20-15/h4,6-7,10-12,18H,5H2,1-3H3/t7-,10+,11-,12+,13?,14+,15?/m0/s1.
What are the key properties of (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde?
(1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde has a molecular weight of 278.30 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde is sourced from PubChem (CID 3043895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).