[2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate

C24H37O5P — CID 137467512

IUPAC[2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate
SMILESCCCCCc1cc(OC(=O)C(O)CO)c2c(c1)OC(C)(C)C(CC/C(C)=C\P)C2
InChIInChI=1S/C24H37O5P/c1-5-6-7-8-17-11-21(28-23(27)20(26)14-25)19-13-18(10-9-16(2)15-30)24(3,4)29-22(19)12-17/h11-12,15,18,20,25-26H,5-10,13-14,30H2,1-4H3/b16-15-
InChIKeyMIEFAWBMIRTJMH-NXVVXOECSA-N
MW436.53 g/mol
LogP4.57
Rot. Bonds10

About [2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate

[2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate (PubChem CID 137467512) has the molecular formula C24H37O5P and a molecular weight of 436.53 g/mol. Its IUPAC name is [2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate
PubChem CID137467512
Molecular FormulaC24H37O5P
Molecular Weight436.53 g/mol
Exact Mass436.24
IUPAC Name[2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate
SMILESCCCCCc1cc(OC(=O)C(O)CO)c2c(c1)OC(C)(C)C(CC/C(C)=C\P)C2
InChIInChI=1S/C24H37O5P/c1-5-6-7-8-17-11-21(28-23(27)20(26)14-25)19-13-18(10-9-16(2)15-30)24(3,4)29-22(19)12-17/h11-12,15,18,20,25-26H,5-10,13-14,30H2,1-4H3/b16-15-
InChIKeyMIEFAWBMIRTJMH-NXVVXOECSA-N
XLogP4.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate?
The IUPAC name of [2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate (CID 137467512) is [2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate.
What is the SMILES notation for [2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate?
The canonical SMILES for [2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate is CCCCCc1cc(OC(=O)C(O)CO)c2c(c1)OC(C)(C)C(CC/C(C)=C\P)C2.
What is the InChIKey of [2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate?
The InChIKey is MIEFAWBMIRTJMH-NXVVXOECSA-N. The full InChI is InChI=1S/C24H37O5P/c1-5-6-7-8-17-11-21(28-23(27)20(26)14-25)19-13-18(10-9-16(2)15-30)24(3,4)29-22(19)12-17/h11-12,15,18,20,25-26H,5-10,13-14,30H2,1-4H3/b16-15-.
What are the key properties of [2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate?
[2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate has a molecular weight of 436.53 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate is sourced from PubChem (CID 137467512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).