(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol

C22H39NO2 — CID 11484877

IUPAC(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol
SMILESC=CCC[C@](O)(C(C)C)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC=C
InChIInChI=1S/C22H39NO2/c1-8-10-13-22(24,16(3)4)20-23(14-9-2)21(6,7)18-12-11-17(5)15-19(18)25-20/h8-9,16-20,24H,1-2,10-15H2,3-7H3/t17-,18-,19-,20+,22+/m1/s1
InChIKeyRJGSJAHJUOXLOI-YHZBMZHBSA-N
MW349.56 g/mol
LogP4.77
Rot. Bonds7

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

(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol (PubChem CID 11484877) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol.

Molecular Properties

Compound Name(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol
PubChem CID11484877
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol
SMILESC=CCC[C@](O)(C(C)C)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC=C
InChIInChI=1S/C22H39NO2/c1-8-10-13-22(24,16(3)4)20-23(14-9-2)21(6,7)18-12-11-17(5)15-19(18)25-20/h8-9,16-20,24H,1-2,10-15H2,3-7H3/t17-,18-,19-,20+,22+/m1/s1
InChIKeyRJGSJAHJUOXLOI-YHZBMZHBSA-N
XLogP4.77
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol?
The IUPAC name of (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol (CID 11484877) is (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol.
What is the SMILES notation for (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol?
The canonical SMILES for (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol is C=CCC[C@](O)(C(C)C)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC=C.
What is the InChIKey of (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol?
The InChIKey is RJGSJAHJUOXLOI-YHZBMZHBSA-N. The full InChI is InChI=1S/C22H39NO2/c1-8-10-13-22(24,16(3)4)20-23(14-9-2)21(6,7)18-12-11-17(5)15-19(18)25-20/h8-9,16-20,24H,1-2,10-15H2,3-7H3/t17-,18-,19-,20+,22+/m1/s1.
What are the key properties of (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol?
(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol has a molecular weight of 349.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol is sourced from PubChem (CID 11484877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).