(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

C21H30O4 — CID 157440268

IUPAC(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
SMILESC=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CC)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C21H30O4/c1-5-20(3)17-9-6-13(2)15(21(17,4)11-10-18(20)23)8-7-14-16(22)12-25-19(14)24/h7,15-17,22H,2,5-6,8-12H2,1,3-4H3/b14-7+/t15-,16-,17-,20+,21+/m1/s1
InChIKeyHHUKNATVEZNSKP-YNLBQGDLSA-N
MW346.47 g/mol
LogP3.59
Rot. Bonds3

About (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

(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 (PubChem CID 157440268) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157440268
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(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
SMILESC=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CC)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C21H30O4/c1-5-20(3)17-9-6-13(2)15(21(17,4)11-10-18(20)23)8-7-14-16(22)12-25-19(14)24/h7,15-17,22H,2,5-6,8-12H2,1,3-4H3/b14-7+/t15-,16-,17-,20+,21+/m1/s1
InChIKeyHHUKNATVEZNSKP-YNLBQGDLSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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
(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
3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 123652244
(4S)-3-[2-[(5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 170924456
(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(2,4-dihydroxyphenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 70684868
(3Z)-3-[2-[(1R,5R,7R,8aS)-7-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 10052128
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CC)[C@@H]1C/C=C1/C(=O)OC[C@H]1O.
What is the InChIKey of (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?
The InChIKey is HHUKNATVEZNSKP-YNLBQGDLSA-N. The full InChI is InChI=1S/C21H30O4/c1-5-20(3)17-9-6-13(2)15(21(17,4)11-10-18(20)23)8-7-14-16(22)12-25-19(14)24/h7,15-17,22H,2,5-6,8-12H2,1,3-4H3/b14-7+/t15-,16-,17-,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157440268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).