1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran

C16H28O3 — CID 21337440

IUPAC1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
SMILESCOCC1C2CCCCC2CC2C(OC)OC(C)C21
InChIInChI=1S/C16H28O3/c1-10-15-13(16(18-3)19-10)8-11-6-4-5-7-12(11)14(15)9-17-2/h10-16H,4-9H2,1-3H3
InChIKeyJWUILKNRIDWOQW-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.08
Rot. Bonds3

About 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran

1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (PubChem CID 21337440) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran.

Molecular Properties

Compound Name1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
PubChem CID21337440
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
SMILESCOCC1C2CCCCC2CC2C(OC)OC(C)C21
InChIInChI=1S/C16H28O3/c1-10-15-13(16(18-3)19-10)8-11-6-4-5-7-12(11)14(15)9-17-2/h10-16H,4-9H2,1-3H3
InChIKeyJWUILKNRIDWOQW-UHFFFAOYSA-N
XLogP3.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran with MolForge

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Related Compounds

[(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methyl methanesulfonate
CID 101220377
1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol
CID 157459057
2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine
CID 59891020
6-(methoxymethyl)bicyclo[3.1.0]hexane
CID 147202482
(3R,3aS,4S,4aR,8aS,9aR)-4-(hydroxymethyl)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 58985810
1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
CID 159619787
1,3-dimethyl-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[a]indene
CID 164599475
1-ethyl-2,3,4-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 162289049
9-propyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 172560711
(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(phenylsulfanylmethyl)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 10936440
1-ethyl-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 147174204
2-cyclohexyl-1-[2-(4-methylcyclohexyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 58552321

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The IUPAC name of 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (CID 21337440) is 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran.
What is the SMILES notation for 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The canonical SMILES for 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran is COCC1C2CCCCC2CC2C(OC)OC(C)C21.
What is the InChIKey of 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The InChIKey is JWUILKNRIDWOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-10-15-13(16(18-3)19-10)8-11-6-4-5-7-12(11)14(15)9-17-2/h10-16H,4-9H2,1-3H3.
What are the key properties of 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran has a molecular weight of 268.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran is sourced from PubChem (CID 21337440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).