(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol

C26H46O7 — CID 155617026

IUPAC(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol
SMILESCC[C@H](OC)[C@@H](C)[C@@H]1C[C@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C26H46O7/c1-10-20(28-5)17(4)18-14-19(18)21(27)15(2)12-11-13-16(3)22-23(29-6)24(30-7)25(31-8)26(32-9)33-22/h11-13,15,17-27H,10,14H2,1-9H3/b12-11+,16-13+/t15-,17-,18-,19+,20-,21+,22+,23+,24-,25-,26-/m0/s1
InChIKeyWJTAIWKLTLGOTN-HEMCDMFSSA-N
MW470.65 g/mol
LogP3.60
Rot. Bonds13

About (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol

(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol (PubChem CID 155617026) has the molecular formula C26H46O7 and a molecular weight of 470.65 g/mol. Its IUPAC name is (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol
PubChem CID155617026
Molecular FormulaC26H46O7
Molecular Weight470.65 g/mol
Exact Mass470.32
IUPAC Name(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol
SMILESCC[C@H](OC)[C@@H](C)[C@@H]1C[C@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C26H46O7/c1-10-20(28-5)17(4)18-14-19(18)21(27)15(2)12-11-13-16(3)22-23(29-6)24(30-7)25(31-8)26(32-9)33-22/h11-13,15,17-27H,10,14H2,1-9H3/b12-11+,16-13+/t15-,17-,18-,19+,20-,21+,22+,23+,24-,25-,26-/m0/s1
InChIKeyWJTAIWKLTLGOTN-HEMCDMFSSA-N
XLogP3.60
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol?
The IUPAC name of (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol (CID 155617026) is (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol.
What is the SMILES notation for (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol?
The canonical SMILES for (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol is CC[C@H](OC)[C@@H](C)[C@@H]1C[C@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol?
The InChIKey is WJTAIWKLTLGOTN-HEMCDMFSSA-N. The full InChI is InChI=1S/C26H46O7/c1-10-20(28-5)17(4)18-14-19(18)21(27)15(2)12-11-13-16(3)22-23(29-6)24(30-7)25(31-8)26(32-9)33-22/h11-13,15,17-27H,10,14H2,1-9H3/b12-11+,16-13+/t15-,17-,18-,19+,20-,21+,22+,23+,24-,25-,26-/m0/s1.
What are the key properties of (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol?
(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol has a molecular weight of 470.65 g/mol, XLogP of 3.60, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol is sourced from PubChem (CID 155617026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).