(1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one

C21H32O5 — CID 162971150

IUPAC(1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one
SMILESCO[C@@]12CC[C@@H](O)[C@@](C)(CC[C@@H]3/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]31)C2
InChIInChI=1S/C21H32O5/c1-19(2,24)9-5-6-14-12-26-18(23)17-15(14)7-10-20(3)13-21(17,25-4)11-8-16(20)22/h5-6,9,15-17,22,24H,7-8,10-13H2,1-4H3/b9-5+,14-6-/t15-,16-,17-,20+,21-/m1/s1
InChIKeyCUFNSNQMTXWTPT-OREVOKJSSA-N
MW364.48 g/mol
LogP2.76
Rot. Bonds3

About (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one

(1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one (PubChem CID 162971150) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one.

Molecular Properties

Compound Name(1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one
PubChem CID162971150
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one
SMILESCO[C@@]12CC[C@@H](O)[C@@](C)(CC[C@@H]3/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]31)C2
InChIInChI=1S/C21H32O5/c1-19(2,24)9-5-6-14-12-26-18(23)17-15(14)7-10-20(3)13-21(17,25-4)11-8-16(20)22/h5-6,9,15-17,22,24H,7-8,10-13H2,1-4H3/b9-5+,14-6-/t15-,16-,17-,20+,21-/m1/s1
InChIKeyCUFNSNQMTXWTPT-OREVOKJSSA-N
XLogP2.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-hydroxy-2-(7-hydroxy-6a-methyl-3-oxo-1,3a,4,5,6,7,8,9-octahydrocyclopenta[d][2]benzofuran-4-yl)-6-methylhepta-2,4-dienal
CID 72983419
methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
CID 73072273
(1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 162879360
7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one
CID 162945171
(1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol
CID 162846301
(4R)-3-(4-methoxy-4-methylpent-2-enylidene)-4,6-dimethyl-4H-pyrano[2,3-b]chromen-5-one
CID 163040873
methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate
CID 102199399
(4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one
CID 46211034
(1S,2S,5S,8S,9R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-ol
CID 44584079
[(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
CID 11213008
6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one
CID 85299327
7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
CID 73067936

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one?
The IUPAC name of (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one (CID 162971150) is (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one.
What is the SMILES notation for (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one?
The canonical SMILES for (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one is CO[C@@]12CC[C@@H](O)[C@@](C)(CC[C@@H]3/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]31)C2.
What is the InChIKey of (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one?
The InChIKey is CUFNSNQMTXWTPT-OREVOKJSSA-N. The full InChI is InChI=1S/C21H32O5/c1-19(2,24)9-5-6-14-12-26-18(23)17-15(14)7-10-20(3)13-21(17,25-4)11-8-16(20)22/h5-6,9,15-17,22,24H,7-8,10-13H2,1-4H3/b9-5+,14-6-/t15-,16-,17-,20+,21-/m1/s1.
What are the key properties of (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one?
(1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one has a molecular weight of 364.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one is sourced from PubChem (CID 162971150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).