(1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione

C30H44O6 — CID 11134884

IUPAC(1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)OCc1ccccc1
InChIInChI=1S/C30H44O6/c1-9-25-30(8,33-18-23-13-11-10-12-14-23)16-15-24(31)19(2)17-20(3)26-21(4)27(22(5)28(32)34-25)36-29(6,7)35-26/h10-16,19-22,25-27H,9,17-18H2,1-8H3/b16-15+/t19-,20+,21-,22-,25-,26+,27+,30+/m1/s1
InChIKeyXZLDEDKDGCDPAX-TVTKZNSJSA-N
MW500.68 g/mol
LogP5.88
Rot. Bonds4

About (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione

(1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione (PubChem CID 11134884) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione.

Molecular Properties

Compound Name(1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione
PubChem CID11134884
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name(1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)OCc1ccccc1
InChIInChI=1S/C30H44O6/c1-9-25-30(8,33-18-23-13-11-10-12-14-23)16-15-24(31)19(2)17-20(3)26-21(4)27(22(5)28(32)34-25)36-29(6,7)35-26/h10-16,19-22,25-27H,9,17-18H2,1-8H3/b16-15+/t19-,20+,21-,22-,25-,26+,27+,30+/m1/s1
InChIKeyXZLDEDKDGCDPAX-TVTKZNSJSA-N
XLogP5.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione?
The IUPAC name of (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione (CID 11134884) is (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione.
What is the SMILES notation for (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione?
The canonical SMILES for (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)OCc1ccccc1.
What is the InChIKey of (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione?
The InChIKey is XZLDEDKDGCDPAX-TVTKZNSJSA-N. The full InChI is InChI=1S/C30H44O6/c1-9-25-30(8,33-18-23-13-11-10-12-14-23)16-15-24(31)19(2)17-20(3)26-21(4)27(22(5)28(32)34-25)36-29(6,7)35-26/h10-16,19-22,25-27H,9,17-18H2,1-8H3/b16-15+/t19-,20+,21-,22-,25-,26+,27+,30+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione?
(1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione has a molecular weight of 500.68 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione is sourced from PubChem (CID 11134884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).