11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C33H51O4P — CID 91342077

IUPAC11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCCCCCc1cc(CCCCC)c2c(c1)Cc1cc(CCCCC)cc(CCCCC)c1OP(=O)(O)O2
InChIInChI=1S/C33H51O4P/c1-5-9-13-17-26-21-28(19-15-11-7-3)32-30(23-26)25-31-24-27(18-14-10-6-2)22-29(20-16-12-8-4)33(31)37-38(34,35)36-32/h21-24H,5-20,25H2,1-4H3,(H,34,35)
InChIKeyOHFRDKOTUWZVLT-UHFFFAOYSA-N
MW542.74 g/mol
LogP10.08
Rot. Bonds16

About 11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 91342077) has the molecular formula C33H51O4P and a molecular weight of 542.74 g/mol. Its IUPAC name is 11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID91342077
Molecular FormulaC33H51O4P
Molecular Weight542.74 g/mol
Exact Mass542.35
IUPAC Name11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCCCCCc1cc(CCCCC)c2c(c1)Cc1cc(CCCCC)cc(CCCCC)c1OP(=O)(O)O2
InChIInChI=1S/C33H51O4P/c1-5-9-13-17-26-21-28(19-15-11-7-3)32-30(23-26)25-31-24-27(18-14-10-6-2)22-29(20-16-12-8-4)33(31)37-38(34,35)36-32/h21-24H,5-20,25H2,1-4H3,(H,34,35)
InChIKeyOHFRDKOTUWZVLT-UHFFFAOYSA-N
XLogP10.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 162031476
10,16-dihexyl-13-hydroxy-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
CID 23110728
10,16-didecyl-13-hydroxy-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
CID 23110740
13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide
CID 66646525
2,4,6-triheptylphenol
CID 139692303
2,6-diethyl-4-pentylphenol
CID 66879488
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
[26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methanesulfonic acid
CID 102322836
4-butyl-2,6-didodecylphenol
CID 66619638
2-butyl-4-pentyl-6-propylphenol
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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 91342077) is 11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is CCCCCc1cc(CCCCC)c2c(c1)Cc1cc(CCCCC)cc(CCCCC)c1OP(=O)(O)O2.
What is the InChIKey of 11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is OHFRDKOTUWZVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51O4P/c1-5-9-13-17-26-21-28(19-15-11-7-3)32-30(23-26)25-31-24-27(18-14-10-6-2)22-29(20-16-12-8-4)33(31)37-38(34,35)36-32/h21-24H,5-20,25H2,1-4H3,(H,34,35).
What are the key properties of 11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 542.74 g/mol, XLogP of 10.08, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 91342077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).