2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone

C21H28ClNO3 — CID 11406280

IUPAC2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone
SMILESC=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)c1cccnc1Cl
InChIInChI=1S/C21H28ClNO3/c1-13-6-7-17-20(2,9-8-18(26)21(17,3)12-24)15(13)11-16(25)14-5-4-10-23-19(14)22/h4-5,10,15,17-18,24,26H,1,6-9,11-12H2,2-3H3/t15-,17?,18-,20+,21+/m1/s1
InChIKeyVNBCATDLMQNRQY-MLMFDRTISA-N
MW377.91 g/mol
LogP4.05
Rot. Bonds4

About 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone

2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone (PubChem CID 11406280) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone
PubChem CID11406280
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone
SMILESC=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)c1cccnc1Cl
InChIInChI=1S/C21H28ClNO3/c1-13-6-7-17-20(2,9-8-18(26)21(17,3)12-24)15(13)11-16(25)14-5-4-10-23-19(14)22/h4-5,10,15,17-18,24,26H,1,6-9,11-12H2,2-3H3/t15-,17?,18-,20+,21+/m1/s1
InChIKeyVNBCATDLMQNRQY-MLMFDRTISA-N
XLogP4.05
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone with MolForge

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Related Compounds

(E)-4-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
CID 90676780
(1S,4aS,5R,8aS)-1-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790698
(1R)-2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 101261606
(4S)-3-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 6708647
(3E,4S)-3-[2-[(1S,4aR,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 6875366
(3Z,4R)-3-[2-[(1R,4aR,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 99719589
(3E,5S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one
CID 162671230
(4S)-3-[(E)-2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxyoxolan-2-one
CID 45358107
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate
CID 174640271
methyl 2-[[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]amino]propanoate
CID 59070391
(1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11691272
[(4E)-4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] propanoate
CID 59876534

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone?
The IUPAC name of 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone (CID 11406280) is 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone?
The canonical SMILES for 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone is C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)c1cccnc1Cl.
What is the InChIKey of 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone?
The InChIKey is VNBCATDLMQNRQY-MLMFDRTISA-N. The full InChI is InChI=1S/C21H28ClNO3/c1-13-6-7-17-20(2,9-8-18(26)21(17,3)12-24)15(13)11-16(25)14-5-4-10-23-19(14)22/h4-5,10,15,17-18,24,26H,1,6-9,11-12H2,2-3H3/t15-,17?,18-,20+,21+/m1/s1.
What are the key properties of 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone?
2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone has a molecular weight of 377.91 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-chloro-3-pyridinyl)ethanone is sourced from PubChem (CID 11406280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).