3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one

C32H25O4PS — CID 102589798

IUPAC3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@H](c1ccc(OC)cc1)[P+]1([S-])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C32H25O4PS/c1-20(21(2)33)32(24-12-16-25(34-3)17-13-24)37(38)35-28-18-14-22-8-4-6-10-26(22)30(28)31-27-11-7-5-9-23(27)15-19-29(31)36-37/h4-19,32H,1H2,2-3H3/t32-/m1/s1
InChIKeySYEOWENVPNLHRJ-JGCGQSQUSA-N
MW536.59 g/mol
LogP8.64
Rot. Bonds5

About 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one

3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one (PubChem CID 102589798) has the molecular formula C32H25O4PS and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one
PubChem CID102589798
Molecular FormulaC32H25O4PS
Molecular Weight536.59 g/mol
Exact Mass536.12
IUPAC Name3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@H](c1ccc(OC)cc1)[P+]1([S-])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C32H25O4PS/c1-20(21(2)33)32(24-12-16-25(34-3)17-13-24)37(38)35-28-18-14-22-8-4-6-10-26(22)30(28)31-27-11-7-5-9-23(27)15-19-29(31)36-37/h4-19,32H,1H2,2-3H3/t32-/m1/s1
InChIKeySYEOWENVPNLHRJ-JGCGQSQUSA-N
XLogP8.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one with MolForge

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Related Compounds

3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
CID 12024911
(3S)-3-(4-methoxyphenyl)-2,3-dihydrobenzo[f]chromen-1-one
CID 102367587
2-[bis(4-methoxyphenyl)methyl]-1-[2-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]naphthalene
CID 102295404
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
[1-[2-bis(4-methoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methoxyphenyl)phosphane
CID 10462740
1-[1-(4-methoxyphenyl)ethyl]naphthalen-2-ol
CID 101441341
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol
CID 102333568
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
methyl 2-(2-hydroxynaphthalen-1-yl)-2-(4-methoxyphenyl)acetate
CID 155933400
17-methoxypentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-one
CID 11243834
1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one
CID 113325070

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one?
The IUPAC name of 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one (CID 102589798) is 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one?
The canonical SMILES for 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one is C=C(C(C)=O)[C@H](c1ccc(OC)cc1)[P+]1([S-])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one?
The InChIKey is SYEOWENVPNLHRJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H25O4PS/c1-20(21(2)33)32(24-12-16-25(34-3)17-13-24)37(38)35-28-18-14-22-8-4-6-10-26(22)30(28)31-27-11-7-5-9-23(27)15-19-29(31)36-37/h4-19,32H,1H2,2-3H3/t32-/m1/s1.
What are the key properties of 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one?
3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one has a molecular weight of 536.59 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one is sourced from PubChem (CID 102589798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).