[1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate

C26H38O6 — CID 75215338

IUPAC[1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate
SMILESC=C(CO)C12OC1C1(C)C(=CC2=O)C(OC(=O)C(C)C(O)C(C)=CC(C)CC)CCC1C
InChIInChI=1S/C26H38O6/c1-8-14(2)11-15(3)22(29)18(6)23(30)31-20-10-9-16(4)25(7)19(20)12-21(28)26(17(5)13-27)24(25)32-26/h11-12,14,16,18,20,22,24,27,29H,5,8-10,13H2,1-4,6-7H3
InChIKeyUMDXVAWHWXLGHX-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.52
Rot. Bonds8

About [1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate

[1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate (PubChem CID 75215338) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate.

Molecular Properties

Compound Name[1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate
PubChem CID75215338
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate
SMILESC=C(CO)C12OC1C1(C)C(=CC2=O)C(OC(=O)C(C)C(O)C(C)=CC(C)CC)CCC1C
InChIInChI=1S/C26H38O6/c1-8-14(2)11-15(3)22(29)18(6)23(30)31-20-10-9-16(4)25(7)19(20)12-21(28)26(17(5)13-27)24(25)32-26/h11-12,14,16,18,20,22,24,27,29H,5,8-10,13H2,1-4,6-7H3
InChIKeyUMDXVAWHWXLGHX-UHFFFAOYSA-N
XLogP3.52
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate?
The IUPAC name of [1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate (CID 75215338) is [1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate.
What is the SMILES notation for [1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate?
The canonical SMILES for [1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate is C=C(CO)C12OC1C1(C)C(=CC2=O)C(OC(=O)C(C)C(O)C(C)=CC(C)CC)CCC1C.
What is the InChIKey of [1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate?
The InChIKey is UMDXVAWHWXLGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-8-14(2)11-15(3)22(29)18(6)23(30)31-20-10-9-16(4)25(7)19(20)12-21(28)26(17(5)13-27)24(25)32-26/h11-12,14,16,18,20,22,24,27,29H,5,8-10,13H2,1-4,6-7H3.
What are the key properties of [1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate?
[1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate has a molecular weight of 446.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate is sourced from PubChem (CID 75215338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).