4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde

C15H17BO6 — CID 53307520

IUPAC4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde
SMILESCC1(C)O[C@H]2O[C@@H]3COB(c4ccc(C=O)cc4)O[C@@H]3[C@H]2O1
InChIInChI=1S/C15H17BO6/c1-15(2)20-13-12-11(19-14(13)21-15)8-18-16(22-12)10-5-3-9(7-17)4-6-10/h3-7,11-14H,8H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyBZXORPZZDQMONB-XJFOESAGSA-N
MW304.11 g/mol
LogP0.49
Rot. Bonds2

About 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde

4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde (PubChem CID 53307520) has the molecular formula C15H17BO6 and a molecular weight of 304.11 g/mol. Its IUPAC name is 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde
PubChem CID53307520
Molecular FormulaC15H17BO6
Molecular Weight304.11 g/mol
Exact Mass304.11
IUPAC Name4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde
SMILESCC1(C)O[C@H]2O[C@@H]3COB(c4ccc(C=O)cc4)O[C@@H]3[C@H]2O1
InChIInChI=1S/C15H17BO6/c1-15(2)20-13-12-11(19-14(13)21-15)8-18-16(22-12)10-5-3-9(7-17)4-6-10/h3-7,11-14H,8H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyBZXORPZZDQMONB-XJFOESAGSA-N
XLogP0.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde with MolForge

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Related Compounds

(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione
CID 10911415
(4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
CID 16678015
(4S,5S)-2-phenyl-4,5-bis[(4R)-2-phenyl-1,3,2-dioxaborolan-4-yl]-1,3,2-dioxaborolane
CID 124930928
7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane
CID 589798
4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 73042620
9-methoxy-4,12,14-triphenyl-3,5,8,11,13,15-hexaoxa-4,12,14-triboratricyclo[8.5.0.02,7]pentadecane
CID 589657
(1S,6R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-ol
CID 58077746
(4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
CID 101263437
(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 11242348
(3aR,5S,6R,6aR)-6-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11224080
(1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide
CID 134972878
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde?
The IUPAC name of 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde (CID 53307520) is 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde.
What is the SMILES notation for 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde?
The canonical SMILES for 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde is CC1(C)O[C@H]2O[C@@H]3COB(c4ccc(C=O)cc4)O[C@@H]3[C@H]2O1.
What is the InChIKey of 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde?
The InChIKey is BZXORPZZDQMONB-XJFOESAGSA-N. The full InChI is InChI=1S/C15H17BO6/c1-15(2)20-13-12-11(19-14(13)21-15)8-18-16(22-12)10-5-3-9(7-17)4-6-10/h3-7,11-14H,8H2,1-2H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde?
4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde has a molecular weight of 304.11 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde is sourced from PubChem (CID 53307520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).