13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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

C30H23O3P — CID 102224434

IUPAC13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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
SMILESO=P1(C2CCc3ccccc3C2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C30H23O3P/c31-34(24-16-13-20-7-1-2-10-23(20)19-24)32-27-17-14-21-8-3-5-11-25(21)29(27)30-26-12-6-4-9-22(26)15-18-28(30)33-34/h1-12,14-15,17-18,24H,13,16,19H2
InChIKeyQRAVKCFAHVSMKI-UHFFFAOYSA-N
MW462.49 g/mol
LogP8.18
Rot. Bonds1

About 13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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

13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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 (PubChem CID 102224434) has the molecular formula C30H23O3P and a molecular weight of 462.49 g/mol. Its IUPAC name is 13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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.

Molecular Properties

Compound Name13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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
PubChem CID102224434
Molecular FormulaC30H23O3P
Molecular Weight462.49 g/mol
Exact Mass462.14
IUPAC Name13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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
SMILESO=P1(C2CCc3ccccc3C2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C30H23O3P/c31-34(24-16-13-20-7-1-2-10-23(20)19-24)32-27-17-14-21-8-3-5-11-25(21)29(27)30-26-12-6-4-9-22(26)15-18-28(30)33-34/h1-12,14-15,17-18,24H,13,16,19H2
InChIKeyQRAVKCFAHVSMKI-UHFFFAOYSA-N
XLogP8.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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?
The IUPAC name of 13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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 102224434) is 13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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.
What is the SMILES notation for 13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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?
The canonical SMILES for 13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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 is O=P1(C2CCc3ccccc3C2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of 13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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?
The InChIKey is QRAVKCFAHVSMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23O3P/c31-34(24-16-13-20-7-1-2-10-23(20)19-24)32-27-17-14-21-8-3-5-11-25(21)29(27)30-26-12-6-4-9-22(26)15-18-28(30)33-34/h1-12,14-15,17-18,24H,13,16,19H2.
What are the key properties of 13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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?
13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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 has a molecular weight of 462.49 g/mol, XLogP of 8.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,2,3,4-tetrahydronaphthalen-2-yl)-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 is sourced from PubChem (CID 102224434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).