[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate

C24H36O6 — CID 10364836

IUPAC[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O
InChIInChI=1S/C24H36O6/c1-6-7-18(26)29-23(4)10-8-15-14(3)22(27)30-24(5)11-9-16(25)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,25H,2,6-12H2,1,3-5H3/t14-,15?,16-,17?,19+,20+,21?,23-,24+/m1/s1
InChIKeyUCDUEWRTJNDUNP-XPLXFLRVSA-N
MW420.55 g/mol
LogP3.55
Rot. Bonds3

About [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate

[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate (PubChem CID 10364836) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate.

Molecular Properties

Compound Name[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
PubChem CID10364836
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O
InChIInChI=1S/C24H36O6/c1-6-7-18(26)29-23(4)10-8-15-14(3)22(27)30-24(5)11-9-16(25)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,25H,2,6-12H2,1,3-5H3/t14-,15?,16-,17?,19+,20+,21?,23-,24+/m1/s1
InChIKeyUCDUEWRTJNDUNP-XPLXFLRVSA-N
XLogP3.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The IUPAC name of [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate (CID 10364836) is [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate.
What is the SMILES notation for [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The canonical SMILES for [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate is C=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O.
What is the InChIKey of [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The InChIKey is UCDUEWRTJNDUNP-XPLXFLRVSA-N. The full InChI is InChI=1S/C24H36O6/c1-6-7-18(26)29-23(4)10-8-15-14(3)22(27)30-24(5)11-9-16(25)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,25H,2,6-12H2,1,3-5H3/t14-,15?,16-,17?,19+,20+,21?,23-,24+/m1/s1.
What are the key properties of [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate has a molecular weight of 420.55 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate is sourced from PubChem (CID 10364836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).