13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C34H28O2P2S — CID 11642587

IUPAC13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESC[C@H]1CC[C@H](C)P1c1c(-p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)sc2ccccc12
InChIInChI=1S/C34H28O2P2S/c1-21-15-16-22(2)37(21)33-27-13-7-8-14-30(27)39-34(33)38-35-28-19-17-23-9-3-5-11-25(23)31(28)32-26-12-6-4-10-24(26)18-20-29(32)36-38/h3-14,17-22H,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyZAXPYJUUKBUPHH-VXKWHMMOSA-N
MW562.61 g/mol
LogP11.48
Rot. Bonds2

About 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 11642587) has the molecular formula C34H28O2P2S and a molecular weight of 562.61 g/mol. Its IUPAC name is 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID11642587
Molecular FormulaC34H28O2P2S
Molecular Weight562.61 g/mol
Exact Mass562.13
IUPAC Name13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESC[C@H]1CC[C@H](C)P1c1c(-p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)sc2ccccc12
InChIInChI=1S/C34H28O2P2S/c1-21-15-16-22(2)37(21)33-27-13-7-8-14-30(27)39-34(33)38-35-28-19-17-23-9-3-5-11-25(23)31(28)32-26-12-6-4-10-24(26)18-20-29(32)36-38/h3-14,17-22H,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyZAXPYJUUKBUPHH-VXKWHMMOSA-N
XLogP11.48
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 11642587) is 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is C[C@H]1CC[C@H](C)P1c1c(-p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)sc2ccccc12.
What is the InChIKey of 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is ZAXPYJUUKBUPHH-VXKWHMMOSA-N. The full InChI is InChI=1S/C34H28O2P2S/c1-21-15-16-22(2)37(21)33-27-13-7-8-14-30(27)39-34(33)38-35-28-19-17-23-9-3-5-11-25(23)31(28)32-26-12-6-4-10-24(26)18-20-29(32)36-38/h3-14,17-22H,15-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 562.61 g/mol, XLogP of 11.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 11642587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).