1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate

C29H48O7 — CID 58078445

IUPAC1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
SMILESCCCCCCCCCCCCCC(CC1CC(=O)CC2(CC3OC(=O)CC(C)C3O2)O1)OC(C)=O
InChIInChI=1S/C29H48O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-24(33-22(3)30)18-25-17-23(31)19-29(35-25)20-26-28(36-29)21(2)16-27(32)34-26/h21,24-26,28H,4-20H2,1-3H3
InChIKeyHSVXEBTZWZEWKP-UHFFFAOYSA-N
MW508.70 g/mol
LogP6.19
Rot. Bonds15

About 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate

1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate (PubChem CID 58078445) has the molecular formula C29H48O7 and a molecular weight of 508.70 g/mol. Its IUPAC name is 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate.

Molecular Properties

Compound Name1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
PubChem CID58078445
Molecular FormulaC29H48O7
Molecular Weight508.70 g/mol
Exact Mass508.34
IUPAC Name1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
SMILESCCCCCCCCCCCCCC(CC1CC(=O)CC2(CC3OC(=O)CC(C)C3O2)O1)OC(C)=O
InChIInChI=1S/C29H48O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-24(33-22(3)30)18-25-17-23(31)19-29(35-25)20-26-28(36-29)21(2)16-27(32)34-26/h21,24-26,28H,4-20H2,1-3H3
InChIKeyHSVXEBTZWZEWKP-UHFFFAOYSA-N
XLogP6.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate?
The IUPAC name of 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate (CID 58078445) is 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate.
What is the SMILES notation for 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate?
The canonical SMILES for 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate is CCCCCCCCCCCCCC(CC1CC(=O)CC2(CC3OC(=O)CC(C)C3O2)O1)OC(C)=O.
What is the InChIKey of 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate?
The InChIKey is HSVXEBTZWZEWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-24(33-22(3)30)18-25-17-23(31)19-29(35-25)20-26-28(36-29)21(2)16-27(32)34-26/h21,24-26,28H,4-20H2,1-3H3.
What are the key properties of 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate?
1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate has a molecular weight of 508.70 g/mol, XLogP of 6.19, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate is sourced from PubChem (CID 58078445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).