(1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid

C21H26O5 — CID 102057013

IUPAC(1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid
SMILESC=C1CC[C@H]2[C@H](OC)O[C@H](c3ccoc3)C[C@]2(C)C/C=C\C=C/1C(=O)O
InChIInChI=1S/C21H26O5/c1-14-7-8-17-20(24-3)26-18(15-9-11-25-13-15)12-21(17,2)10-5-4-6-16(14)19(22)23/h4-6,9,11,13,17-18,20H,1,7-8,10,12H2,2-3H3,(H,22,23)/b5-4-,16-6+/t17-,18-,20+,21-/m0/s1
InChIKeyZZAZUUTVAXRFKE-MFGUQWCFSA-N
MW358.43 g/mol
LogP4.64
Rot. Bonds3

About (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid

(1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid (PubChem CID 102057013) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid
PubChem CID102057013
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid
SMILESC=C1CC[C@H]2[C@H](OC)O[C@H](c3ccoc3)C[C@]2(C)C/C=C\C=C/1C(=O)O
InChIInChI=1S/C21H26O5/c1-14-7-8-17-20(24-3)26-18(15-9-11-25-13-15)12-21(17,2)10-5-4-6-16(14)19(22)23/h4-6,9,11,13,17-18,20H,1,7-8,10,12H2,2-3H3,(H,22,23)/b5-4-,16-6+/t17-,18-,20+,21-/m0/s1
InChIKeyZZAZUUTVAXRFKE-MFGUQWCFSA-N
XLogP4.64
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
CID 163186907
(2R,4aR,6aR,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,10a-hexahydrobenzo[f]isochromene-7-carboxylic acid
CID 14635578
6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 16681755
(2S)-2-(furan-3-yl)-6-methoxy-3,6-dihydro-2H-pyran
CID 11275373
methyl (2S,4aS,6aR,7R,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 143111706
methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 143379914
[(2S,6aS,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 143111691
[(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate
CID 163089319
[(2R,2'S,3R,4R,4aS,5'S,7R,8R,8aS)-5'-(furan-3-yl)-2',7,8-trihydroxy-3,8,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2-yl] acetate
CID 163002693
2-(furan-3-yl)-6a,10b-dimethyl-2,4a,5,6,8,10a-hexahydro-1H-benzo[f]isochromene-4,7-dione
CID 162877796
3-(furan-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 130488380
[(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate
CID 162907354

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid?
The IUPAC name of (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid (CID 102057013) is (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid.
What is the SMILES notation for (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid?
The canonical SMILES for (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid is C=C1CC[C@H]2[C@H](OC)O[C@H](c3ccoc3)C[C@]2(C)C/C=C\C=C/1C(=O)O.
What is the InChIKey of (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid?
The InChIKey is ZZAZUUTVAXRFKE-MFGUQWCFSA-N. The full InChI is InChI=1S/C21H26O5/c1-14-7-8-17-20(24-3)26-18(15-9-11-25-13-15)12-21(17,2)10-5-4-6-16(14)19(22)23/h4-6,9,11,13,17-18,20H,1,7-8,10,12H2,2-3H3,(H,22,23)/b5-4-,16-6+/t17-,18-,20+,21-/m0/s1.
What are the key properties of (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid?
(1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid has a molecular weight of 358.43 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid is sourced from PubChem (CID 102057013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).