CID 167675382

C31H49BN2O5 — CID 167675382

IUPAC—
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCC1CN1C.CN1CC1CO.[2H]C[B]
InChIInChI=1S/C26H37NO4.C4H9NO.CH3B/c1-6-7-8-9-19-13-23(28)25(22-12-18(4)10-11-21(22)17(2)3)24(14-19)31-26(29)30-16-20-15-27(20)5;1-5-2-4(5)3-6;1-2/h12-14,20-22,28H,2,6-11,15-16H2,1,3-5H3;4,6H,2-3H2,1H3;1H3/t20?,21-,22+,27?;;/m0../s1/i;;1D
InChIKeyDRPALQRIQDSIIU-RXAQPPLBSA-N
MW541.56 g/mol
LogP5.47
Rot. Bonds10

About CID 167675382

CID 167675382 (PubChem CID 167675382) has the molecular formula C31H49BN2O5 and a molecular weight of 541.56 g/mol.

Molecular Properties

Compound NameCID 167675382
PubChem CID167675382
Molecular FormulaC31H49BN2O5
Molecular Weight541.56 g/mol
Exact Mass541.38
IUPAC Name—
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCC1CN1C.CN1CC1CO.[2H]C[B]
InChIInChI=1S/C26H37NO4.C4H9NO.CH3B/c1-6-7-8-9-19-13-23(28)25(22-12-18(4)10-11-21(22)17(2)3)24(14-19)31-26(29)30-16-20-15-27(20)5;1-5-2-4(5)3-6;1-2/h12-14,20-22,28H,2,6-11,15-16H2,1,3-5H3;4,6H,2-3H2,1H3;1H3/t20?,21-,22+,27?;;/m0../s1/i;;1D
InChIKeyDRPALQRIQDSIIU-RXAQPPLBSA-N
XLogP5.47
TPSA82.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate
CID 155447767
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate
CID 155447794
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl phosphate
CID 177092582
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate
CID 155447783
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate
CID 155748620
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
1-O-(3,5-dihydroxyphenyl) 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870163
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate
CID 155448166

Frequently Asked Questions

What is the IUPAC name of CID 167675382?
The IUPAC name of CID 167675382 (CID 167675382) is not available.
What is the SMILES notation for CID 167675382?
The canonical SMILES for CID 167675382 is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCC1CN1C.CN1CC1CO.[2H]C[B].
What is the InChIKey of CID 167675382?
The InChIKey is DRPALQRIQDSIIU-RXAQPPLBSA-N. The full InChI is InChI=1S/C26H37NO4.C4H9NO.CH3B/c1-6-7-8-9-19-13-23(28)25(22-12-18(4)10-11-21(22)17(2)3)24(14-19)31-26(29)30-16-20-15-27(20)5;1-5-2-4(5)3-6;1-2/h12-14,20-22,28H,2,6-11,15-16H2,1,3-5H3;4,6H,2-3H2,1H3;1H3/t20?,21-,22+,27?;;/m0../s1/i;;1D.
What are the key properties of CID 167675382?
CID 167675382 has a molecular weight of 541.56 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167675382 is sourced from PubChem (CID 167675382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).