(3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione

C28H42O6 — CID 24808045

IUPAC(3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OCc2ccc(OC)cc2)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
InChIInChI=1S/C28H42O6/c1-8-25-17(2)9-14-24(29)18(3)15-19(4)27(20(5)26(30)21(6)28(31)34-25)33-16-22-10-12-23(32-7)13-11-22/h9-14,17-21,25-27,30H,8,15-16H2,1-7H3/b14-9+/t17-,18-,19+,20+,21-,25-,26+,27+/m1/s1
InChIKeyHMDFLAQUIKQRFT-HHZZCYIBSA-N
MW474.64 g/mol
LogP4.97
Rot. Bonds5

About (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione

(3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione (PubChem CID 24808045) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione
PubChem CID24808045
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OCc2ccc(OC)cc2)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
InChIInChI=1S/C28H42O6/c1-8-25-17(2)9-14-24(29)18(3)15-19(4)27(20(5)26(30)21(6)28(31)34-25)33-16-22-10-12-23(32-7)13-11-22/h9-14,17-21,25-27,30H,8,15-16H2,1-7H3/b14-9+/t17-,18-,19+,20+,21-,25-,26+,27+/m1/s1
InChIKeyHMDFLAQUIKQRFT-HHZZCYIBSA-N
XLogP4.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione with MolForge

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Related Compounds

(9E)-4-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 20845996
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-9-en-4-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
CID 56927747
(3R,5R,6S,7S,9R,11E,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 5282036
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 57333188
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
(4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-6-methyloxane-2,4-diol
CID 122398669
(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 44596491
8,9-bis[(4-methoxyphenyl)methoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 11842161
(2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177491474
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione?
The IUPAC name of (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione (CID 24808045) is (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione?
The canonical SMILES for (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OCc2ccc(OC)cc2)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C.
What is the InChIKey of (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione?
The InChIKey is HMDFLAQUIKQRFT-HHZZCYIBSA-N. The full InChI is InChI=1S/C28H42O6/c1-8-25-17(2)9-14-24(29)18(3)15-19(4)27(20(5)26(30)21(6)28(31)34-25)33-16-22-10-12-23(32-7)13-11-22/h9-14,17-21,25-27,30H,8,15-16H2,1-7H3/b14-9+/t17-,18-,19+,20+,21-,25-,26+,27+/m1/s1.
What are the key properties of (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione?
(3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione has a molecular weight of 474.64 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione is sourced from PubChem (CID 24808045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).