[(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate

C21H28O7 — CID 70319097

IUPAC[(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate
SMILESCC(=O)OC1C[C@@H](C(C)(C)C)C23CC(=O)OC2OC2C4C(CC123)OC(=O)C4C
InChIInChI=1S/C21H28O7/c1-9-15-11(26-17(9)24)7-21-13(25-10(2)22)6-12(19(3,4)5)20(21)8-14(23)27-18(20)28-16(15)21/h9,11-13,15-16,18H,6-8H2,1-5H3/t9?,11?,12-,13?,15?,16?,18?,20?,21?/m0/s1
InChIKeyLWGIHFOSBPIGEF-RRDBAGQESA-N
MW392.45 g/mol
LogP2.21
Rot. Bonds1

About [(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate

[(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate (PubChem CID 70319097) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate.

Molecular Properties

Compound Name[(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate
PubChem CID70319097
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate
SMILESCC(=O)OC1C[C@@H](C(C)(C)C)C23CC(=O)OC2OC2C4C(CC123)OC(=O)C4C
InChIInChI=1S/C21H28O7/c1-9-15-11(26-17(9)24)7-21-13(25-10(2)22)6-12(19(3,4)5)20(21)8-14(23)27-18(20)28-16(15)21/h9,11-13,15-16,18H,6-8H2,1-5H3/t9?,11?,12-,13?,15?,16?,18?,20?,21?/m0/s1
InChIKeyLWGIHFOSBPIGEF-RRDBAGQESA-N
XLogP2.21
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate?
The IUPAC name of [(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate (CID 70319097) is [(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate.
What is the SMILES notation for [(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate?
The canonical SMILES for [(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate is CC(=O)OC1C[C@@H](C(C)(C)C)C23CC(=O)OC2OC2C4C(CC123)OC(=O)C4C.
What is the InChIKey of [(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate?
The InChIKey is LWGIHFOSBPIGEF-RRDBAGQESA-N. The full InChI is InChI=1S/C21H28O7/c1-9-15-11(26-17(9)24)7-21-13(25-10(2)22)6-12(19(3,4)5)20(21)8-14(23)27-18(20)28-16(15)21/h9,11-13,15-16,18H,6-8H2,1-5H3/t9?,11?,12-,13?,15?,16?,18?,20?,21?/m0/s1.
What are the key properties of [(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate?
[(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate has a molecular weight of 392.45 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate is sourced from PubChem (CID 70319097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).