13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide

C30H30NO3PS — CID 15471703

IUPAC13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide
SMILESCC1(C)N[C@@H](P2(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)O2)C2(CCCCC2)S1
InChIInChI=1S/C30H30NO3PS/c1-29(2)31-28(30(36-29)18-8-3-9-19-30)35(32)33-24-16-14-20-10-4-6-12-22(20)26(24)27-23-13-7-5-11-21(23)15-17-25(27)34-35/h4-7,10-17,28,31H,3,8-9,18-19H2,1-2H3/t28-/m0/s1
InChIKeyHWQLEGNWWULPIZ-NDEPHWFRSA-N
MW515.62 g/mol
LogP8.73
Rot. Bonds1

About 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide

13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide (PubChem CID 15471703) has the molecular formula C30H30NO3PS and a molecular weight of 515.62 g/mol. Its IUPAC name is 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide.

Molecular Properties

Compound Name13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide
PubChem CID15471703
Molecular FormulaC30H30NO3PS
Molecular Weight515.62 g/mol
Exact Mass515.17
IUPAC Name13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide
SMILESCC1(C)N[C@@H](P2(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)O2)C2(CCCCC2)S1
InChIInChI=1S/C30H30NO3PS/c1-29(2)31-28(30(36-29)18-8-3-9-19-30)35(32)33-24-16-14-20-10-4-6-12-22(20)26(24)27-23-13-7-5-11-21(23)15-17-25(27)34-35/h4-7,10-17,28,31H,3,8-9,18-19H2,1-2H3/t28-/m0/s1
InChIKeyHWQLEGNWWULPIZ-NDEPHWFRSA-N
XLogP8.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide with MolForge

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Related Compounds

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silver 13-oxido-12,14-dioxa-13λ5-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-oxide
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Frequently Asked Questions

What is the IUPAC name of 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide?
The IUPAC name of 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide (CID 15471703) is 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide.
What is the SMILES notation for 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide?
The canonical SMILES for 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide is CC1(C)N[C@@H](P2(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)O2)C2(CCCCC2)S1.
What is the InChIKey of 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide?
The InChIKey is HWQLEGNWWULPIZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30NO3PS/c1-29(2)31-28(30(36-29)18-8-3-9-19-30)35(32)33-24-16-14-20-10-4-6-12-22(20)26(24)27-23-13-7-5-11-21(23)15-17-25(27)34-35/h4-7,10-17,28,31H,3,8-9,18-19H2,1-2H3/t28-/m0/s1.
What are the key properties of 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide?
13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide has a molecular weight of 515.62 g/mol, XLogP of 8.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4S)-2,2-dimethyl-1-thia-3-azaspiro[4.5]decan-4-yl]-12,14-dioxa-13lambda5-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-oxide is sourced from PubChem (CID 15471703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).