(1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene

C20H28OS — CID 11067067

IUPAC(1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene
SMILESCCSC1=C(C)[C@H]2[C@@H](C1)CC(C)(C)[C@@H]2OCc1ccccc1
InChIInChI=1S/C20H28OS/c1-5-22-17-11-16-12-20(3,4)19(18(16)14(17)2)21-13-15-9-7-6-8-10-15/h6-10,16,18-19H,5,11-13H2,1-4H3/t16-,18-,19+/m0/s1
InChIKeyKZSNLMWXWPSGIR-YTQUADARSA-N
MW316.51 g/mol
LogP5.66
Rot. Bonds5

About (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene

(1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene (PubChem CID 11067067) has the molecular formula C20H28OS and a molecular weight of 316.51 g/mol. Its IUPAC name is (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene
PubChem CID11067067
Molecular FormulaC20H28OS
Molecular Weight316.51 g/mol
Exact Mass316.19
IUPAC Name(1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene
SMILESCCSC1=C(C)[C@H]2[C@@H](C1)CC(C)(C)[C@@H]2OCc1ccccc1
InChIInChI=1S/C20H28OS/c1-5-22-17-11-16-12-20(3,4)19(18(16)14(17)2)21-13-15-9-7-6-8-10-15/h6-10,16,18-19H,5,11-13H2,1-4H3/t16-,18-,19+/m0/s1
InChIKeyKZSNLMWXWPSGIR-YTQUADARSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene with MolForge

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Related Compounds

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(2R,5S)-3-methyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydrothiophene
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(2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene
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(1-Cyclopentyloxy-2-methylsulfanylethyl)benzene
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(1R,3aR,6aS,7aS)-3a,5,5,7a-tetramethyl-1-phenylmethoxy-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene
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CID 563308
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1',1',3',3',5-Pentamethylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156727
5-Butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156728

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene?
The IUPAC name of (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene (CID 11067067) is (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene.
What is the SMILES notation for (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene?
The canonical SMILES for (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene is CCSC1=C(C)[C@H]2[C@@H](C1)CC(C)(C)[C@@H]2OCc1ccccc1.
What is the InChIKey of (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene?
The InChIKey is KZSNLMWXWPSGIR-YTQUADARSA-N. The full InChI is InChI=1S/C20H28OS/c1-5-22-17-11-16-12-20(3,4)19(18(16)14(17)2)21-13-15-9-7-6-8-10-15/h6-10,16,18-19H,5,11-13H2,1-4H3/t16-,18-,19+/m0/s1.
What are the key properties of (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene?
(1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene has a molecular weight of 316.51 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aR)-5-ethylsulfanyl-2,2,6-trimethyl-1-phenylmethoxy-3,3a,4,6a-tetrahydro-1H-pentalene is sourced from PubChem (CID 11067067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).