(3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C25H46O6 — CID 177495122

IUPAC(3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESC=C[C@H]1OC(=O)[C@H](C)[C@@H](OC)[C@H](C)C(OC)[C@@H](C)C[C@@H](C)C(OC)[C@@H](C)C(OC)[C@@H]1C
InChIInChI=1S/C25H46O6/c1-12-20-16(4)23(29-10)17(5)21(27-8)14(2)13-15(3)22(28-9)18(6)24(30-11)19(7)25(26)31-20/h12,14-24H,1,13H2,2-11H3/t14-,15+,16-,17-,18-,19-,20-,21?,22?,23?,24+/m1/s1
InChIKeyCHIIREVAMUAGTI-WIZDRFJOSA-N
MW442.64 g/mol
LogP4.36
Rot. Bonds5

About (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

(3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 177495122) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
PubChem CID177495122
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name(3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESC=C[C@H]1OC(=O)[C@H](C)[C@@H](OC)[C@H](C)C(OC)[C@@H](C)C[C@@H](C)C(OC)[C@@H](C)C(OC)[C@@H]1C
InChIInChI=1S/C25H46O6/c1-12-20-16(4)23(29-10)17(5)21(27-8)14(2)13-15(3)22(28-9)18(6)24(30-11)19(7)25(26)31-20/h12,14-24H,1,13H2,2-11H3/t14-,15+,16-,17-,18-,19-,20-,21?,22?,23?,24+/m1/s1
InChIKeyCHIIREVAMUAGTI-WIZDRFJOSA-N
XLogP4.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 177495122) is (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is C=C[C@H]1OC(=O)[C@H](C)[C@@H](OC)[C@H](C)C(OC)[C@@H](C)C[C@@H](C)C(OC)[C@@H](C)C(OC)[C@@H]1C.
What is the InChIKey of (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The InChIKey is CHIIREVAMUAGTI-WIZDRFJOSA-N. The full InChI is InChI=1S/C25H46O6/c1-12-20-16(4)23(29-10)17(5)21(27-8)14(2)13-15(3)22(28-9)18(6)24(30-11)19(7)25(26)31-20/h12,14-24H,1,13H2,2-11H3/t14-,15+,16-,17-,18-,19-,20-,21?,22?,23?,24+/m1/s1.
What are the key properties of (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
(3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 442.64 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 177495122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).