(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione

C25H46O4 — CID 59035865

IUPAC(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C1(C)C
InChIInChI=1S/C25H46O4/c1-12-20-25(10,11)22(27)18(6)21(26)14(2)13-24(8,9)19(7)16(4)15(3)17(5)23(28)29-20/h14-20,22,27H,12-13H2,1-11H3/t14-,15+,16+,17-,18+,19-,20-,22-/m1/s1
InChIKeyTXKOKYOTTDPMHL-XGKJFUOHSA-N
MW410.64 g/mol
LogP5.51
Rot. Bonds1

About (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 59035865) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione
PubChem CID59035865
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C1(C)C
InChIInChI=1S/C25H46O4/c1-12-20-25(10,11)22(27)18(6)21(26)14(2)13-24(8,9)19(7)16(4)15(3)17(5)23(28)29-20/h14-20,22,27H,12-13H2,1-11H3/t14-,15+,16+,17-,18+,19-,20-,22-/m1/s1
InChIKeyTXKOKYOTTDPMHL-XGKJFUOHSA-N
XLogP5.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione (CID 59035865) is (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C1(C)C.
What is the InChIKey of (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is TXKOKYOTTDPMHL-XGKJFUOHSA-N. The full InChI is InChI=1S/C25H46O4/c1-12-20-25(10,11)22(27)18(6)21(26)14(2)13-24(8,9)19(7)16(4)15(3)17(5)23(28)29-20/h14-20,22,27H,12-13H2,1-11H3/t14-,15+,16+,17-,18+,19-,20-,22-/m1/s1.
What are the key properties of (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 410.64 g/mol, XLogP of 5.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12-hydroxy-3,4,5,6,7,7,9,11,13,13-decamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59035865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).