[(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate

C30H42O5 — CID 25138527

IUPAC[(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate
SMILESC=CC[C@@H](C[C@@H](C)C[C@@H](C[C@H](CCC)OC(=O)c1ccccc1)OC)OCOCc1ccccc1
InChIInChI=1S/C30H42O5/c1-5-13-27(34-23-33-22-25-15-9-7-10-16-25)19-24(3)20-29(32-4)21-28(14-6-2)35-30(31)26-17-11-8-12-18-26/h5,7-12,15-18,24,27-29H,1,6,13-14,19-23H2,2-4H3/t24-,27+,28+,29+/m1/s1
InChIKeyZMXAWFZPMPOWNB-KHUDPXOFSA-N
MW482.66 g/mol
LogP6.97
Rot. Bonds18

About [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate

[(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate (PubChem CID 25138527) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate.

Molecular Properties

Compound Name[(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate
PubChem CID25138527
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name[(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate
SMILESC=CC[C@@H](C[C@@H](C)C[C@@H](C[C@H](CCC)OC(=O)c1ccccc1)OC)OCOCc1ccccc1
InChIInChI=1S/C30H42O5/c1-5-13-27(34-23-33-22-25-15-9-7-10-16-25)19-24(3)20-29(32-4)21-28(14-6-2)35-30(31)26-17-11-8-12-18-26/h5,7-12,15-18,24,27-29H,1,6,13-14,19-23H2,2-4H3/t24-,27+,28+,29+/m1/s1
InChIKeyZMXAWFZPMPOWNB-KHUDPXOFSA-N
XLogP6.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate with MolForge

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Related Compounds

(4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one
CID 25138493
[(3S,5R)-3-[(4S,6S,8S)-6-methoxy-8-[(4-methoxyphenyl)methoxy]-4-methylundec-1-en-2-yl]oxy-5-(phenylmethoxymethoxy)hept-6-enoxy]-tri(propan-2-yl)silane
CID 24905875
6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate
CID 90415465
(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid
CID 11822508
[(4R,6R)-6-phenylmethoxydec-1-en-4-yl] prop-2-enoate
CID 25105662
[(2R)-2-(methoxymethoxy)pent-4-enyl] benzoate
CID 121004547
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
[(4R,6S)-6-(methoxymethoxy)hept-1-en-4-yl]oxymethylbenzene
CID 71496897
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
1-phenylmethoxyethyl benzoate
CID 147024135
[(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate
CID 11753995
[(2S)-pentan-2-yl] benzoate
CID 101019298

Frequently Asked Questions

What is the IUPAC name of [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate?
The IUPAC name of [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate (CID 25138527) is [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate.
What is the SMILES notation for [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate?
The canonical SMILES for [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate is C=CC[C@@H](C[C@@H](C)C[C@@H](C[C@H](CCC)OC(=O)c1ccccc1)OC)OCOCc1ccccc1.
What is the InChIKey of [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate?
The InChIKey is ZMXAWFZPMPOWNB-KHUDPXOFSA-N. The full InChI is InChI=1S/C30H42O5/c1-5-13-27(34-23-33-22-25-15-9-7-10-16-25)19-24(3)20-29(32-4)21-28(14-6-2)35-30(31)26-17-11-8-12-18-26/h5,7-12,15-18,24,27-29H,1,6,13-14,19-23H2,2-4H3/t24-,27+,28+,29+/m1/s1.
What are the key properties of [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate?
[(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate has a molecular weight of 482.66 g/mol, XLogP of 6.97, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate is sourced from PubChem (CID 25138527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).