13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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

C29H29O3PSe — CID 101459052

About 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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 (PubChem CID 101459052) has the molecular formula C29H29O3PSe and a molecular weight of 535.48 g/mol. Its IUPAC name is 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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.

Molecular Properties

• Compound Name: 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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
• PubChem CID: 101459052
• Molecular Formula: C29H29O3PSe
• Molecular Weight: 535.48 g/mol
• Exact Mass: 536.10
• IUPAC Name: 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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
• SMILES: CC(C)[C@@H]1CCCC[C@H]1OP1(=[Se])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
• InChI: InChI=1S/C29H29O3PSe/c1-19(2)22-11-7-8-14-25(22)30-33(34)31-26-17-15-20-9-3-5-12-23(20)28(26)29-24-13-6-4-10-21(24)16-18-27(29)32-33/h3-6,9-10,12-13,15-19,22,25H,7-8,11,14H2,1-2H3/t22-,25+/m0/s1
• InChIKey: LMWQWDCOQYGTOK-WIOPSUGQSA-N
• XLogP: 8.51
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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?

The IUPAC name of 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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 (CID 101459052) is 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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.

What is the SMILES notation for 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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?

The canonical SMILES for 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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 is CC(C)[C@@H]1CCCC[C@H]1OP1(=[Se])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.

What is the InChIKey of 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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?

The InChIKey is LMWQWDCOQYGTOK-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H29O3PSe/c1-19(2)22-11-7-8-14-25(22)30-33(34)31-26-17-15-20-9-3-5-12-23(20)28(26)29-24-13-6-4-10-21(24)16-18-27(29)32-33/h3-6,9-10,12-13,15-19,22,25H,7-8,11,14H2,1-2H3/t22-,25+/m0/s1.

What are the key properties of 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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 has a molecular weight of 535.48 g/mol, XLogP of 8.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-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 is sourced from PubChem (CID 101459052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).