10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one

C42H60O7 — CID 123266316

IUPAC10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
SMILESC=CC=CC(C)C1OC(=O)C=CC=CC(C)C(O)CC(OCc2ccc(OC3=CC3)cc2)C=CC(C)C(O)C(C)CC(C)CCC(O)C1C
InChIInChI=1S/C42H60O7/c1-8-9-12-31(5)42-33(7)38(43)24-15-28(2)25-32(6)41(46)30(4)16-19-37(26-39(44)29(3)13-10-11-14-40(45)49-42)47-27-34-17-20-35(21-18-34)48-36-22-23-36/h8-14,16-22,28-33,37-39,41-44,46H,1,15,23-27H2,2-7H3
InChIKeyCTHIOUYKNMTFTB-UHFFFAOYSA-N
MW676.94 g/mol
LogP8.03
Rot. Bonds8

About 10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one

10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one (PubChem CID 123266316) has the molecular formula C42H60O7 and a molecular weight of 676.94 g/mol. Its IUPAC name is 10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one.

Molecular Properties

Compound Name10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
PubChem CID123266316
Molecular FormulaC42H60O7
Molecular Weight676.94 g/mol
Exact Mass676.43
IUPAC Name10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
SMILESC=CC=CC(C)C1OC(=O)C=CC=CC(C)C(O)CC(OCc2ccc(OC3=CC3)cc2)C=CC(C)C(O)C(C)CC(C)CCC(O)C1C
InChIInChI=1S/C42H60O7/c1-8-9-12-31(5)42-33(7)38(43)24-15-28(2)25-32(6)41(46)30(4)16-19-37(26-39(44)29(3)13-10-11-14-40(45)49-42)47-27-34-17-20-35(21-18-34)48-36-22-23-36/h8-14,16-22,28-33,37-39,41-44,46H,1,15,23-27H2,2-7H3
InChIKeyCTHIOUYKNMTFTB-UHFFFAOYSA-N
XLogP8.03
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.94
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate
CID 123976743
(3Z,5E,7R,8S,11Z,13R,14S,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 177450699
(3Z,5E,7S,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(Z,2S)-hex-3-en-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 53262775
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 102518198
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606801
[(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44606982
(3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one
CID 11124887
(5S,6S,7S,9R,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 90787160
(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
CID 11738257
[(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate
CID 159276603
(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
(1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one
CID 54752804

Frequently Asked Questions

What is the IUPAC name of 10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The IUPAC name of 10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one (CID 123266316) is 10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one.
What is the SMILES notation for 10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The canonical SMILES for 10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one is C=CC=CC(C)C1OC(=O)C=CC=CC(C)C(O)CC(OCc2ccc(OC3=CC3)cc2)C=CC(C)C(O)C(C)CC(C)CCC(O)C1C.
What is the InChIKey of 10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The InChIKey is CTHIOUYKNMTFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O7/c1-8-9-12-31(5)42-33(7)38(43)24-15-28(2)25-32(6)41(46)30(4)16-19-37(26-39(44)29(3)13-10-11-14-40(45)49-42)47-27-34-17-20-35(21-18-34)48-36-22-23-36/h8-14,16-22,28-33,37-39,41-44,46H,1,15,23-27H2,2-7H3.
What are the key properties of 10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one has a molecular weight of 676.94 g/mol, XLogP of 8.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one is sourced from PubChem (CID 123266316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).