2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol

C58H90N2O5 — CID 158976259

IUPAC2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
SMILESC=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(C)cc(C(C)(C)CCCCN2CCCCC2)cc1OC.C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C(C)(C)CCCCN2CCCCC2)cc1O
InChIInChI=1S/C30H47NO2.C28H43NO3/c1-22(2)26-13-12-24(21-32)19-27(26)29-23(3)18-25(20-28(29)33-6)30(4,5)14-8-11-17-31-15-9-7-10-16-31;1-20(2)23-11-10-21(19-30)16-24(23)27-25(31)17-22(18-26(27)32)28(3,4)12-6-9-15-29-13-7-5-8-14-29/h18-20,26-27,32H,1,7-17,21H2,2-6H3;16-18,23-24,30-32H,1,5-15,19H2,2-4H3/t26-,27+;23-,24+/m11/s1
InChIKeyJOKXJAGYPGVUQM-YIIROVLMSA-N
MW895.37 g/mol
LogP12.95
Rot. Bonds19

About 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol

2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol (PubChem CID 158976259) has the molecular formula C58H90N2O5 and a molecular weight of 895.37 g/mol. Its IUPAC name is 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol.

Molecular Properties

Compound Name2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
PubChem CID158976259
Molecular FormulaC58H90N2O5
Molecular Weight895.37 g/mol
Exact Mass894.68
IUPAC Name2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
SMILESC=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(C)cc(C(C)(C)CCCCN2CCCCC2)cc1OC.C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C(C)(C)CCCCN2CCCCC2)cc1O
InChIInChI=1S/C30H47NO2.C28H43NO3/c1-22(2)26-13-12-24(21-32)19-27(26)29-23(3)18-25(20-28(29)33-6)30(4,5)14-8-11-17-31-15-9-7-10-16-31;1-20(2)23-11-10-21(19-30)16-24(23)27-25(31)17-22(18-26(27)32)28(3,4)12-6-9-15-29-13-7-5-8-14-29/h18-20,26-27,32H,1,7-17,21H2,2-6H3;16-18,23-24,30-32H,1,5-15,19H2,2-4H3/t26-,27+;23-,24+/m11/s1
InChIKeyJOKXJAGYPGVUQM-YIIROVLMSA-N
XLogP12.95
TPSA96.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.37
LogP ≤ 512.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
The IUPAC name of 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol (CID 158976259) is 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol.
What is the SMILES notation for 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
The canonical SMILES for 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol is C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(C)cc(C(C)(C)CCCCN2CCCCC2)cc1OC.C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C(C)(C)CCCCN2CCCCC2)cc1O.
What is the InChIKey of 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
The InChIKey is JOKXJAGYPGVUQM-YIIROVLMSA-N. The full InChI is InChI=1S/C30H47NO2.C28H43NO3/c1-22(2)26-13-12-24(21-32)19-27(26)29-23(3)18-25(20-28(29)33-6)30(4,5)14-8-11-17-31-15-9-7-10-16-31;1-20(2)23-11-10-21(19-30)16-24(23)27-25(31)17-22(18-26(27)32)28(3,4)12-6-9-15-29-13-7-5-8-14-29/h18-20,26-27,32H,1,7-17,21H2,2-6H3;16-18,23-24,30-32H,1,5-15,19H2,2-4H3/t26-,27+;23-,24+/m11/s1.
What are the key properties of 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol has a molecular weight of 895.37 g/mol, XLogP of 12.95, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol is sourced from PubChem (CID 158976259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).