(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol

C22H33NO2 — CID 11991618

IUPAC(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol
SMILESC/C=C/CN1[C@H]([C@@H](O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H33NO2/c1-5-6-14-23-21(20(24)17-10-8-7-9-11-17)25-19-15-16(2)12-13-18(19)22(23,3)4/h5-11,16,18-21,24H,12-15H2,1-4H3/b6-5+/t16-,18-,19-,20+,21+/m1/s1
InChIKeySZODOLHGMNBBRW-ANVBOXSHSA-N
MW343.51 g/mol
LogP4.54
Rot. Bonds4

About (S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol

(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol (PubChem CID 11991618) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol
PubChem CID11991618
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol
SMILESC/C=C/CN1[C@H]([C@@H](O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H33NO2/c1-5-6-14-23-21(20(24)17-10-8-7-9-11-17)25-19-15-16(2)12-13-18(19)22(23,3)4/h5-11,16,18-21,24H,12-15H2,1-4H3/b6-5+/t16-,18-,19-,20+,21+/m1/s1
InChIKeySZODOLHGMNBBRW-ANVBOXSHSA-N
XLogP4.54
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol?
The IUPAC name of (S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol (CID 11991618) is (S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol.
What is the SMILES notation for (S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol?
The canonical SMILES for (S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol is C/C=C/CN1[C@H]([C@@H](O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of (S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol?
The InChIKey is SZODOLHGMNBBRW-ANVBOXSHSA-N. The full InChI is InChI=1S/C22H33NO2/c1-5-6-14-23-21(20(24)17-10-8-7-9-11-17)25-19-15-16(2)12-13-18(19)22(23,3)4/h5-11,16,18-21,24H,12-15H2,1-4H3/b6-5+/t16-,18-,19-,20+,21+/m1/s1.
What are the key properties of (S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol?
(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol has a molecular weight of 343.51 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol is sourced from PubChem (CID 11991618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).