[(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate

C24H34O7 — CID 10812738

IUPAC[(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate
SMILESCCOC1OC(OC(C)=O)[C@@]23CC[C@H](C)[C@@](C)(CCC4=CC(=O)OC4)[C@@H]2CC[C@@H]2O[C@@]123
InChIInChI=1S/C24H34O7/c1-5-27-21-24-18(31-24)7-6-17-22(4,10-9-16-12-19(26)28-13-16)14(2)8-11-23(17,24)20(30-21)29-15(3)25/h12,14,17-18,20-21H,5-11,13H2,1-4H3/t14-,17-,18-,20?,21?,22+,23+,24+/m0/s1
InChIKeyWXAZJVFQQIIKHF-VDEHURPMSA-N
MW434.53 g/mol
LogP3.50
Rot. Bonds6

About [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate

[(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate (PubChem CID 10812738) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate
PubChem CID10812738
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate
SMILESCCOC1OC(OC(C)=O)[C@@]23CC[C@H](C)[C@@](C)(CCC4=CC(=O)OC4)[C@@H]2CC[C@@H]2O[C@@]123
InChIInChI=1S/C24H34O7/c1-5-27-21-24-18(31-24)7-6-17-22(4,10-9-16-12-19(26)28-13-16)14(2)8-11-23(17,24)20(30-21)29-15(3)25/h12,14,17-18,20-21H,5-11,13H2,1-4H3/t14-,17-,18-,20?,21?,22+,23+,24+/m0/s1
InChIKeyWXAZJVFQQIIKHF-VDEHURPMSA-N
XLogP3.50
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate?
The IUPAC name of [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate (CID 10812738) is [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate.
What is the SMILES notation for [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate?
The canonical SMILES for [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate is CCOC1OC(OC(C)=O)[C@@]23CC[C@H](C)[C@@](C)(CCC4=CC(=O)OC4)[C@@H]2CC[C@@H]2O[C@@]123.
What is the InChIKey of [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate?
The InChIKey is WXAZJVFQQIIKHF-VDEHURPMSA-N. The full InChI is InChI=1S/C24H34O7/c1-5-27-21-24-18(31-24)7-6-17-22(4,10-9-16-12-19(26)28-13-16)14(2)8-11-23(17,24)20(30-21)29-15(3)25/h12,14,17-18,20-21H,5-11,13H2,1-4H3/t14-,17-,18-,20?,21?,22+,23+,24+/m0/s1.
What are the key properties of [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate?
[(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate has a molecular weight of 434.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate is sourced from PubChem (CID 10812738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).