(1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol

C19H33NO2 — CID 70898710

IUPAC(1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
SMILESCC[C@H](N)C[C@H](O)CC[C@@H]1C2C(=C[C@H](C)C[C@@H]2O)C=C[C@@H]1C
InChIInChI=1S/C19H33NO2/c1-4-15(20)11-16(21)7-8-17-13(3)5-6-14-9-12(2)10-18(22)19(14)17/h5-6,9,12-13,15-19,21-22H,4,7-8,10-11,20H2,1-3H3/t12-,13-,15-,16+,17-,18-,19?/m0/s1
InChIKeyJUZDHGCJRKZGQL-MUCBOFQOSA-N
MW307.48 g/mol
LogP3.02
Rot. Bonds6

About (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol

(1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol (PubChem CID 70898710) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
PubChem CID70898710
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
SMILESCC[C@H](N)C[C@H](O)CC[C@@H]1C2C(=C[C@H](C)C[C@@H]2O)C=C[C@@H]1C
InChIInChI=1S/C19H33NO2/c1-4-15(20)11-16(21)7-8-17-13(3)5-6-14-9-12(2)10-18(22)19(14)17/h5-6,9,12-13,15-19,21-22H,4,7-8,10-11,20H2,1-3H3/t12-,13-,15-,16+,17-,18-,19?/m0/s1
InChIKeyJUZDHGCJRKZGQL-MUCBOFQOSA-N
XLogP3.02
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The IUPAC name of (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol (CID 70898710) is (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol.
What is the SMILES notation for (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The canonical SMILES for (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol is CC[C@H](N)C[C@H](O)CC[C@@H]1C2C(=C[C@H](C)C[C@@H]2O)C=C[C@@H]1C.
What is the InChIKey of (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The InChIKey is JUZDHGCJRKZGQL-MUCBOFQOSA-N. The full InChI is InChI=1S/C19H33NO2/c1-4-15(20)11-16(21)7-8-17-13(3)5-6-14-9-12(2)10-18(22)19(14)17/h5-6,9,12-13,15-19,21-22H,4,7-8,10-11,20H2,1-3H3/t12-,13-,15-,16+,17-,18-,19?/m0/s1.
What are the key properties of (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
(1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol has a molecular weight of 307.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8S)-8-[(3R,5S)-5-amino-3-hydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol is sourced from PubChem (CID 70898710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).