(4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione

C34H40O5 — CID 123902190

IUPAC(4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione
SMILESCC[C@H]1OC(=O)C(C)/C=C/C(=O)[C@](C)(OCc2ccccc2)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C
InChIInChI=1S/C34H40O5/c1-6-30-25(2)14-13-19-31(37-23-28-15-9-7-10-16-28)27(4)22-34(5,38-24-29-17-11-8-12-18-29)32(35)21-20-26(3)33(36)39-30/h7-12,15-21,26-27,30-31H,6,22-24H2,1-5H3/b21-20+,25-19-/t26?,27-,30-,31-,34-/m1/s1
InChIKeyHUETXNQLTPHFDJ-RUKSRPRHSA-N
MW528.69 g/mol
LogP6.93
Rot. Bonds7

About (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione

(4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione (PubChem CID 123902190) has the molecular formula C34H40O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione.

Molecular Properties

Compound Name(4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione
PubChem CID123902190
Molecular FormulaC34H40O5
Molecular Weight528.69 g/mol
Exact Mass528.29
IUPAC Name(4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione
SMILESCC[C@H]1OC(=O)C(C)/C=C/C(=O)[C@](C)(OCc2ccccc2)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C
InChIInChI=1S/C34H40O5/c1-6-30-25(2)14-13-19-31(37-23-28-15-9-7-10-16-28)27(4)22-34(5,38-24-29-17-11-8-12-18-29)32(35)21-20-26(3)33(36)39-30/h7-12,15-21,26-27,30-31H,6,22-24H2,1-5H3/b21-20+,25-19-/t26?,27-,30-,31-,34-/m1/s1
InChIKeyHUETXNQLTPHFDJ-RUKSRPRHSA-N
XLogP6.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione with MolForge

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Related Compounds

(3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one
CID 90320409
(3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione
CID 161129601
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
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(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one
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(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
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4,5-bis(phenylmethoxy)cyclopent-2-en-1-one
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[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium
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Frequently Asked Questions

What is the IUPAC name of (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione?
The IUPAC name of (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione (CID 123902190) is (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione.
What is the SMILES notation for (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione?
The canonical SMILES for (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione is CC[C@H]1OC(=O)C(C)/C=C/C(=O)[C@](C)(OCc2ccccc2)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C.
What is the InChIKey of (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione?
The InChIKey is HUETXNQLTPHFDJ-RUKSRPRHSA-N. The full InChI is InChI=1S/C34H40O5/c1-6-30-25(2)14-13-19-31(37-23-28-15-9-7-10-16-28)27(4)22-34(5,38-24-29-17-11-8-12-18-29)32(35)21-20-26(3)33(36)39-30/h7-12,15-21,26-27,30-31H,6,22-24H2,1-5H3/b21-20+,25-19-/t26?,27-,30-,31-,34-/m1/s1.
What are the key properties of (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione?
(4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione has a molecular weight of 528.69 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7R,9R,10S,15R)-15-ethyl-3,7,9,14-tetramethyl-7,10-bis(phenylmethoxy)-1-oxacyclopentadeca-4,11,12,13-tetraene-2,6-dione is sourced from PubChem (CID 123902190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).