(3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene

C27H23BO3 — CID 100980880

IUPAC(3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene
SMILESCO[C@@H](C)c1ccccc1B1O[C@H]2C=Cc3ccc4c(ccc5ccccc54)c3[C@H]2O1
InChIInChI=1S/C27H23BO3/c1-17(29-2)20-8-5-6-10-24(20)28-30-25-16-13-19-12-14-22-21-9-4-3-7-18(21)11-15-23(22)26(19)27(25)31-28/h3-17,25,27H,1-2H3/t17-,25-,27-/m0/s1
InChIKeyMERGUQQBJNGDFM-CCXQXCJASA-N
MW406.29 g/mol
LogP5.58
Rot. Bonds3

About (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene

(3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene (PubChem CID 100980880) has the molecular formula C27H23BO3 and a molecular weight of 406.29 g/mol. Its IUPAC name is (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene.

Molecular Properties

Compound Name(3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene
PubChem CID100980880
Molecular FormulaC27H23BO3
Molecular Weight406.29 g/mol
Exact Mass406.17
IUPAC Name(3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene
SMILESCO[C@@H](C)c1ccccc1B1O[C@H]2C=Cc3ccc4c(ccc5ccccc54)c3[C@H]2O1
InChIInChI=1S/C27H23BO3/c1-17(29-2)20-8-5-6-10-24(20)28-30-25-16-13-19-12-14-22-21-9-4-3-7-18(21)11-15-23(22)26(19)27(25)31-28/h3-17,25,27H,1-2H3/t17-,25-,27-/m0/s1
InChIKeyMERGUQQBJNGDFM-CCXQXCJASA-N
XLogP5.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.29
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene with MolForge

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Related Compounds

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(3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole
CID 10362462
(13R,15R)-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene
CID 15619633
9-(1-methoxyethyl)phenanthrene
CID 59800346
1-propan-2-ylphenanthrene
CID 12628671
chrysene;iron
CID 157379031
6-methoxychrysene
CID 12935769
ethane;9-methyl-9H-cyclohepta[a]naphthalene
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(4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane
CID 11250981
13-chloro-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,9,16,18,20,22-nonaene
CID 15965597
bis[(3R)-3H-cyclopenta[a]naphthalen-3-yl]-dimethylsilane
CID 101485885
bis[(3S)-3H-cyclopenta[a]naphthalen-3-yl]-dimethylsilane
CID 101485886

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene?
The IUPAC name of (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene (CID 100980880) is (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene.
What is the SMILES notation for (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene?
The canonical SMILES for (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene is CO[C@@H](C)c1ccccc1B1O[C@H]2C=Cc3ccc4c(ccc5ccccc54)c3[C@H]2O1.
What is the InChIKey of (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene?
The InChIKey is MERGUQQBJNGDFM-CCXQXCJASA-N. The full InChI is InChI=1S/C27H23BO3/c1-17(29-2)20-8-5-6-10-24(20)28-30-25-16-13-19-12-14-22-21-9-4-3-7-18(21)11-15-23(22)26(19)27(25)31-28/h3-17,25,27H,1-2H3/t17-,25-,27-/m0/s1.
What are the key properties of (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene?
(3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene has a molecular weight of 406.29 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene is sourced from PubChem (CID 100980880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).