[(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite

C22H31NO7S — CID 145069488

IUPAC[(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite
SMILESC=C1CC[C@@H]2[C@](C)(COS(=O)O)CCC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OCC1N(C=O)C=O
InChIInChI=1S/C22H31NO7S/c1-15-5-8-19-21(2,12-30-31(27)28)9-4-10-22(19,3)17(15)7-6-16-18(11-29-20(16)26)23(13-24)14-25/h6,13-14,17-19H,1,4-5,7-12H2,2-3H3,(H,27,28)/b16-6+/t17-,18?,19-,21+,22+/m1/s1
InChIKeyJUNJZIKKHAJRLS-WZYHFDLWSA-N
MW453.56 g/mol
LogP2.78
Rot. Bonds8

About [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite

[(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite (PubChem CID 145069488) has the molecular formula C22H31NO7S and a molecular weight of 453.56 g/mol. Its IUPAC name is [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite.

Molecular Properties

Compound Name[(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite
PubChem CID145069488
Molecular FormulaC22H31NO7S
Molecular Weight453.56 g/mol
Exact Mass453.18
IUPAC Name[(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite
SMILESC=C1CC[C@@H]2[C@](C)(COS(=O)O)CCC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OCC1N(C=O)C=O
InChIInChI=1S/C22H31NO7S/c1-15-5-8-19-21(2,12-30-31(27)28)9-4-10-22(19,3)17(15)7-6-16-18(11-29-20(16)26)23(13-24)14-25/h6,13-14,17-19H,1,4-5,7-12H2,2-3H3,(H,27,28)/b16-6+/t17-,18?,19-,21+,22+/m1/s1
InChIKeyJUNJZIKKHAJRLS-WZYHFDLWSA-N
XLogP2.78
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite with MolForge

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Related Compounds

(3E)-3-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 91980716
(3E)-3-[2-[(5R)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 142079568
(3E,4S)-3-[2-[(1R,4aS,5S,8aS)-5-ethyl-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 157440268
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 10881199
(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
(3Z,4S)-3-[2-[(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]ethylidene]-4-hydroxyoxolan-2-one
CID 11870303
(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,4R)-3-[2-[(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]-4-hydroxyoxolan-2-one
CID 91938222
(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
[(4Z)-4-[2-[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] acetate
CID 71589914
[(4Z)-4-[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]-5-oxooxolan-3-yl] acetate
CID 10271833
(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one
CID 52947373

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite?
The IUPAC name of [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite (CID 145069488) is [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite.
What is the SMILES notation for [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite?
The canonical SMILES for [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite is C=C1CC[C@@H]2[C@](C)(COS(=O)O)CCC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OCC1N(C=O)C=O.
What is the InChIKey of [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite?
The InChIKey is JUNJZIKKHAJRLS-WZYHFDLWSA-N. The full InChI is InChI=1S/C22H31NO7S/c1-15-5-8-19-21(2,12-30-31(27)28)9-4-10-22(19,3)17(15)7-6-16-18(11-29-20(16)26)23(13-24)14-25/h6,13-14,17-19H,1,4-5,7-12H2,2-3H3,(H,27,28)/b16-6+/t17-,18?,19-,21+,22+/m1/s1.
What are the key properties of [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite?
[(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite has a molecular weight of 453.56 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite is sourced from PubChem (CID 145069488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).