(2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol

C23H26O5S — CID 146358827

IUPAC(2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol
SMILESC=C1[C@H](C2CC(Cc3cc4ccccc4s3)=C(OC)C=C2O)O[C@H](CO)C[C@@H]1O
InChIInChI=1S/C23H26O5S/c1-13-19(25)10-16(12-24)28-23(13)18-9-15(21(27-2)11-20(18)26)8-17-7-14-5-3-4-6-22(14)29-17/h3-7,11,16,18-19,23-26H,1,8-10,12H2,2H3/t16-,18?,19-,23+/m0/s1
InChIKeyYKLLYCSKLWRZJR-WNRWPACMSA-N
MW414.52 g/mol
LogP3.87
Rot. Bonds5

About (2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol

(2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol (PubChem CID 146358827) has the molecular formula C23H26O5S and a molecular weight of 414.52 g/mol. Its IUPAC name is (2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol
PubChem CID146358827
Molecular FormulaC23H26O5S
Molecular Weight414.52 g/mol
Exact Mass414.15
IUPAC Name(2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol
SMILESC=C1[C@H](C2CC(Cc3cc4ccccc4s3)=C(OC)C=C2O)O[C@H](CO)C[C@@H]1O
InChIInChI=1S/C23H26O5S/c1-13-19(25)10-16(12-24)28-23(13)18-9-15(21(27-2)11-20(18)26)8-17-7-14-5-3-4-6-22(14)29-17/h3-7,11,16,18-19,23-26H,1,8-10,12H2,2H3/t16-,18?,19-,23+/m0/s1
InChIKeyYKLLYCSKLWRZJR-WNRWPACMSA-N
XLogP3.87
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol?
The IUPAC name of (2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol (CID 146358827) is (2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol.
What is the SMILES notation for (2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol?
The canonical SMILES for (2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol is C=C1[C@H](C2CC(Cc3cc4ccccc4s3)=C(OC)C=C2O)O[C@H](CO)C[C@@H]1O.
What is the InChIKey of (2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol?
The InChIKey is YKLLYCSKLWRZJR-WNRWPACMSA-N. The full InChI is InChI=1S/C23H26O5S/c1-13-19(25)10-16(12-24)28-23(13)18-9-15(21(27-2)11-20(18)26)8-17-7-14-5-3-4-6-22(14)29-17/h3-7,11,16,18-19,23-26H,1,8-10,12H2,2H3/t16-,18?,19-,23+/m0/s1.
What are the key properties of (2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol?
(2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol has a molecular weight of 414.52 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)-3-methylideneoxan-4-ol is sourced from PubChem (CID 146358827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).