(1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran

C20H28O2S — CID 101203336

IUPAC(1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
SMILESCO[C@H]1OC[C@@H]2[C@H](CSc3ccccc3)[C@H]3CCCC[C@@H]3C[C@H]12
InChIInChI=1S/C20H28O2S/c1-21-20-17-11-14-7-5-6-10-16(14)19(18(17)12-22-20)13-23-15-8-3-2-4-9-15/h2-4,8-9,14,16-20H,5-7,10-13H2,1H3/t14-,16+,17+,18+,19-,20+/m1/s1
InChIKeyKCZJEWVKMGTPMP-HRKNKHRHSA-N
MW332.51 g/mol
LogP4.84
Rot. Bonds4

About (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran

(1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (PubChem CID 101203336) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran.

Molecular Properties

Compound Name(1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
PubChem CID101203336
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name(1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
SMILESCO[C@H]1OC[C@@H]2[C@H](CSc3ccccc3)[C@H]3CCCC[C@@H]3C[C@H]12
InChIInChI=1S/C20H28O2S/c1-21-20-17-11-14-7-5-6-10-16(14)19(18(17)12-22-20)13-23-15-8-3-2-4-9-15/h2-4,8-9,14,16-20H,5-7,10-13H2,1H3/t14-,16+,17+,18+,19-,20+/m1/s1
InChIKeyKCZJEWVKMGTPMP-HRKNKHRHSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran with MolForge

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Related Compounds

(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
CID 73351396
(1S,3S,3aS,4R,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 10872566
(1S,3aS,4R,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 101203337
(3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 134979293
9-(Benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran
CID 22463404
(3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
CID 57202301
(4R)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 59891019
(4S)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 59891025
4-(Benzenesulfonylmethyl)-1-methoxy-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 60013167
4-(Benzenesulfonylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 69956781
(1R,3R,3aR,4S,4aR,8aS,9aR)-1-methoxy-3-methyl-4-(phenylsulfonyl)methyl-dodecahydronaphtho[2,3-c]furan
CID 69957838
(1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 70207306

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The IUPAC name of (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (CID 101203336) is (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran.
What is the SMILES notation for (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The canonical SMILES for (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran is CO[C@H]1OC[C@@H]2[C@H](CSc3ccccc3)[C@H]3CCCC[C@@H]3C[C@H]12.
What is the InChIKey of (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The InChIKey is KCZJEWVKMGTPMP-HRKNKHRHSA-N. The full InChI is InChI=1S/C20H28O2S/c1-21-20-17-11-14-7-5-6-10-16(14)19(18(17)12-22-20)13-23-15-8-3-2-4-9-15/h2-4,8-9,14,16-20H,5-7,10-13H2,1H3/t14-,16+,17+,18+,19-,20+/m1/s1.
What are the key properties of (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
(1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran has a molecular weight of 332.51 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,4aS,8aR,9aS)-1-methoxy-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran is sourced from PubChem (CID 101203336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).