(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C22H30O5S — CID 139637466

IUPAC(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCOCC[C@H](O)/C=C/[C@H]1[C@H]2CC=C(CS(=O)(=O)c3ccccc3)[C@H]2C[C@H]1O
InChIInChI=1S/C22H30O5S/c1-2-27-13-12-17(23)9-11-20-19-10-8-16(21(19)14-22(20)24)15-28(25,26)18-6-4-3-5-7-18/h3-9,11,17,19-24H,2,10,12-15H2,1H3/b11-9+/t17-,19-,20+,21-,22-/m1/s1
InChIKeyIFFFQWQHSHHPKO-NFMRHVQXSA-N
MW406.54 g/mol
LogP2.75
Rot. Bonds9

About (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 139637466) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID139637466
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCOCC[C@H](O)/C=C/[C@H]1[C@H]2CC=C(CS(=O)(=O)c3ccccc3)[C@H]2C[C@H]1O
InChIInChI=1S/C22H30O5S/c1-2-27-13-12-17(23)9-11-20-19-10-8-16(21(19)14-22(20)24)15-28(25,26)18-6-4-3-5-7-18/h3-9,11,17,19-24H,2,10,12-15H2,1H3/b11-9+/t17-,19-,20+,21-,22-/m1/s1
InChIKeyIFFFQWQHSHHPKO-NFMRHVQXSA-N
XLogP2.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol
CID 58077653
3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 58351199
(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 70427204
(2R)-1-[(3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol
CID 117808843
(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol
CID 117808844
(6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol
CID 134452069
methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
CID 139637454
methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
CID 139637455
(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 139637456
methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
CID 139637457
methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
CID 139637458
methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
CID 139637459

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 139637466) is (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCOCC[C@H](O)/C=C/[C@H]1[C@H]2CC=C(CS(=O)(=O)c3ccccc3)[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is IFFFQWQHSHHPKO-NFMRHVQXSA-N. The full InChI is InChI=1S/C22H30O5S/c1-2-27-13-12-17(23)9-11-20-19-10-8-16(21(19)14-22(20)24)15-28(25,26)18-6-4-3-5-7-18/h3-9,11,17,19-24H,2,10,12-15H2,1H3/b11-9+/t17-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 406.54 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 139637466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).