(3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione

C21H30O4 — CID 23258660

IUPAC(3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione
SMILESCOC[C@H]1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C(=O)C/C=C(\C)CC[C@@H]21
InChIInChI=1S/C21H30O4/c1-14-8-10-17-18(13-24-4)21(23)25-20(17)12-15(2)6-5-7-16(3)19(22)11-9-14/h7,9,12,17-18,20H,5-6,8,10-11,13H2,1-4H3/b14-9+,15-12+,16-7+/t17-,18-,20+/m1/s1
InChIKeyFCUMVZZBLPMWHA-DIXBMPOXSA-N
MW346.47 g/mol
LogP4.16
Rot. Bonds2

About (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione

(3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione (PubChem CID 23258660) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione.

Molecular Properties

Compound Name(3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione
PubChem CID23258660
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione
SMILESCOC[C@H]1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C(=O)C/C=C(\C)CC[C@@H]21
InChIInChI=1S/C21H30O4/c1-14-8-10-17-18(13-24-4)21(23)25-20(17)12-15(2)6-5-7-16(3)19(22)11-9-14/h7,9,12,17-18,20H,5-6,8,10-11,13H2,1-4H3/b14-9+,15-12+,16-7+/t17-,18-,20+/m1/s1
InChIKeyFCUMVZZBLPMWHA-DIXBMPOXSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione with MolForge

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Related Compounds

(3S,3aS,6E,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163186961
(3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 23376413
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163080327
(3aS,6E,10Z,11aS)-6,10-dimethyl-3-methylidene-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-2,9-dione
CID 162996083
[(1S,3S,4S,7E,11E,13R,16S)-4-acetyl-16-(ethylaminomethyl)-7,11-dimethyl-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate
CID 23427380
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
(1S,3S,5R,15R,18R)-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162957229
(3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-10-yl)methyl acetate
CID 162962385
14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162900959

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione?
The IUPAC name of (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione (CID 23258660) is (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione.
What is the SMILES notation for (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione?
The canonical SMILES for (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione is COC[C@H]1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C(=O)C/C=C(\C)CC[C@@H]21.
What is the InChIKey of (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione?
The InChIKey is FCUMVZZBLPMWHA-DIXBMPOXSA-N. The full InChI is InChI=1S/C21H30O4/c1-14-8-10-17-18(13-24-4)21(23)25-20(17)12-15(2)6-5-7-16(3)19(22)11-9-14/h7,9,12,17-18,20H,5-6,8,10-11,13H2,1-4H3/b14-9+,15-12+,16-7+/t17-,18-,20+/m1/s1.
What are the key properties of (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione?
(3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione has a molecular weight of 346.47 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione is sourced from PubChem (CID 23258660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).