(Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol

C35H53IO6 — CID 102174802

IUPAC(Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol
SMILESCOc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)C[C@H](C)[C@@H](OCc2ccc(OC)cc2)[C@@H](C)/C=C\I)cc1
InChIInChI=1S/C35H53IO6/c1-24(20-26(3)35(25(2)18-19-36)42-23-30-11-15-32(40-7)16-12-30)8-17-33(37)28(5)34(38)27(4)21-41-22-29-9-13-31(39-6)14-10-29/h9-16,18-19,24-28,33-35,37-38H,8,17,20-23H2,1-7H3/b19-18-/t24-,25-,26-,27-,28-,33+,34-,35-/m0/s1
InChIKeyRFKFAHDAQCLFQT-XZSGSEGJSA-N
MW696.71 g/mol
LogP7.83
Rot. Bonds20

About (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol

(Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol (PubChem CID 102174802) has the molecular formula C35H53IO6 and a molecular weight of 696.71 g/mol. Its IUPAC name is (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol.

Molecular Properties

Compound Name(Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol
PubChem CID102174802
Molecular FormulaC35H53IO6
Molecular Weight696.71 g/mol
Exact Mass696.29
IUPAC Name(Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol
SMILESCOc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)C[C@H](C)[C@@H](OCc2ccc(OC)cc2)[C@@H](C)/C=C\I)cc1
InChIInChI=1S/C35H53IO6/c1-24(20-26(3)35(25(2)18-19-36)42-23-30-11-15-32(40-7)16-12-30)8-17-33(37)28(5)34(38)27(4)21-41-22-29-9-13-31(39-6)14-10-29/h9-16,18-19,24-28,33-35,37-38H,8,17,20-23H2,1-7H3/b19-18-/t24-,25-,26-,27-,28-,33+,34-,35-/m0/s1
InChIKeyRFKFAHDAQCLFQT-XZSGSEGJSA-N
XLogP7.83
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol with MolForge

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Related Compounds

(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
CID 56651391
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate
CID 15946964
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
[(2R,3R,4R,5R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-yl] propanoate
CID 71726345
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
[(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane
CID 11105007
(3S,5R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-1-ol
CID 11219333
(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one
CID 101412601
methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
CID 10063989
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol?
The IUPAC name of (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol (CID 102174802) is (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol.
What is the SMILES notation for (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol?
The canonical SMILES for (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol is COc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)C[C@H](C)[C@@H](OCc2ccc(OC)cc2)[C@@H](C)/C=C\I)cc1.
What is the InChIKey of (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol?
The InChIKey is RFKFAHDAQCLFQT-XZSGSEGJSA-N. The full InChI is InChI=1S/C35H53IO6/c1-24(20-26(3)35(25(2)18-19-36)42-23-30-11-15-32(40-7)16-12-30)8-17-33(37)28(5)34(38)27(4)21-41-22-29-9-13-31(39-6)14-10-29/h9-16,18-19,24-28,33-35,37-38H,8,17,20-23H2,1-7H3/b19-18-/t24-,25-,26-,27-,28-,33+,34-,35-/m0/s1.
What are the key properties of (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol?
(Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol has a molecular weight of 696.71 g/mol, XLogP of 7.83, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol is sourced from PubChem (CID 102174802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).