[(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

C22H32O6 — CID 71589914

IUPAC[(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
SMILESC=C1CCC2C(C)(CO)C(O)CCC2(C)C1C/C=C1\C(=O)OCC1OC(C)=O
InChIInChI=1S/C22H32O6/c1-13-5-8-18-21(3,10-9-19(25)22(18,4)12-23)16(13)7-6-15-17(28-14(2)24)11-27-20(15)26/h6,16-19,23,25H,1,5,7-12H2,2-4H3/b15-6-
InChIKeyBIBPDMPNXWHNPK-UUASQNMZSA-N
MW392.49 g/mol
LogP2.53
Rot. Bonds4

About [(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

[(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 (PubChem CID 71589914) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71589914
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(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
SMILESC=C1CCC2C(C)(CO)C(O)CCC2(C)C1C/C=C1\C(=O)OCC1OC(C)=O
InChIInChI=1S/C22H32O6/c1-13-5-8-18-21(3,10-9-19(25)22(18,4)12-23)16(13)7-6-15-17(28-14(2)24)11-27-20(15)26/h6,16-19,23,25H,1,5,7-12H2,2-4H3/b15-6-
InChIKeyBIBPDMPNXWHNPK-UUASQNMZSA-N
XLogP2.53
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(3S,4E)-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]ethylidene]-5-oxooxolan-3-yl] benzoate
CID 71625905
[(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] (E)-3-phenylprop-2-enoate
CID 10299490
(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
(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
(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,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
[(3S,4E)-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]ethylidene]-5-oxooxolan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 46906634
actinium;[(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] (3S)-2-hydroxy-3-phenylbutanoate
CID 59876499
[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 57395002

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C/C=C1\C(=O)OCC1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is BIBPDMPNXWHNPK-UUASQNMZSA-N. The full InChI is InChI=1S/C22H32O6/c1-13-5-8-18-21(3,10-9-19(25)22(18,4)12-23)16(13)7-6-15-17(28-14(2)24)11-27-20(15)26/h6,16-19,23,25H,1,5,7-12H2,2-4H3/b15-6-.
What are the key properties of [(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?
[(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 has a molecular weight of 392.49 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71589914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).