(4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine

C22H36O — CID 170522683

IUPAC(4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine
SMILESCc1cc(C(C)C)c2c(c1C)[C@@H](C)[C@@H](C)[C@@H](C)OCC2C(C)C
InChIInChI=1S/C22H36O/c1-12(2)19-10-14(5)15(6)21-17(8)16(7)18(9)23-11-20(13(3)4)22(19)21/h10,12-13,16-18,20H,11H2,1-9H3/t16-,17+,18-,20?/m1/s1
InChIKeyBBBTZOFSLAVIJD-RYRLBTNJSA-N
MW316.53 g/mol
LogP6.32
Rot. Bonds2

About (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine

(4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine (PubChem CID 170522683) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine.

Molecular Properties

Compound Name(4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine
PubChem CID170522683
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name(4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine
SMILESCc1cc(C(C)C)c2c(c1C)[C@@H](C)[C@@H](C)[C@@H](C)OCC2C(C)C
InChIInChI=1S/C22H36O/c1-12(2)19-10-14(5)15(6)21-17(8)16(7)18(9)23-11-20(13(3)4)22(19)21/h10,12-13,16-18,20H,11H2,1-9H3/t16-,17+,18-,20?/m1/s1
InChIKeyBBBTZOFSLAVIJD-RYRLBTNJSA-N
XLogP6.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine with MolForge

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Related Compounds

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(3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine
CID 170522521
(1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine
CID 170522543
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CID 3022568
(5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine
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1,3,4-trimethyl-5-propan-2-yl-2-propan-2-ylsulfanylbenzene
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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine?
The IUPAC name of (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine (CID 170522683) is (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine.
What is the SMILES notation for (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine?
The canonical SMILES for (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine is Cc1cc(C(C)C)c2c(c1C)[C@@H](C)[C@@H](C)[C@@H](C)OCC2C(C)C.
What is the InChIKey of (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine?
The InChIKey is BBBTZOFSLAVIJD-RYRLBTNJSA-N. The full InChI is InChI=1S/C22H36O/c1-12(2)19-10-14(5)15(6)21-17(8)16(7)18(9)23-11-20(13(3)4)22(19)21/h10,12-13,16-18,20H,11H2,1-9H3/t16-,17+,18-,20?/m1/s1.
What are the key properties of (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine?
(4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine has a molecular weight of 316.53 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine is sourced from PubChem (CID 170522683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).