(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol

C24H42O5 — CID 155617013

IUPAC(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-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)CC[C@@H]1OC
InChIInChI=1S/C24H42O5/c1-8-20(26-5)17(4)18-14-19(18)23(25)15(2)10-9-11-16(3)24-21(27-6)12-13-22(28-7)29-24/h9-11,15,17-25H,8,12-14H2,1-7H3/b10-9+,16-11+/t15-,17-,18+,19-,20-,21-,22+,23+,24+/m0/s1
InChIKeyBBDBWMHZOOAKGR-FJRVAYTRSA-N
MW410.60 g/mol
LogP4.35
Rot. Bonds11

About (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol

(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol (PubChem CID 155617013) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
PubChem CID155617013
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-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)CC[C@@H]1OC
InChIInChI=1S/C24H42O5/c1-8-20(26-5)17(4)18-14-19(18)23(25)15(2)10-9-11-16(3)24-21(27-6)12-13-22(28-7)29-24/h9-11,15,17-25H,8,12-14H2,1-7H3/b10-9+,16-11+/t15-,17-,18+,19-,20-,21-,22+,23+,24+/m0/s1
InChIKeyBBDBWMHZOOAKGR-FJRVAYTRSA-N
XLogP4.35
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol?
The IUPAC name of (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol (CID 155617013) is (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol.
What is the SMILES notation for (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol?
The canonical SMILES for (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-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)CC[C@@H]1OC.
What is the InChIKey of (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol?
The InChIKey is BBDBWMHZOOAKGR-FJRVAYTRSA-N. The full InChI is InChI=1S/C24H42O5/c1-8-20(26-5)17(4)18-14-19(18)23(25)15(2)10-9-11-16(3)24-21(27-6)12-13-22(28-7)29-24/h9-11,15,17-25H,8,12-14H2,1-7H3/b10-9+,16-11+/t15-,17-,18+,19-,20-,21-,22+,23+,24+/m0/s1.
What are the key properties of (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol?
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol has a molecular weight of 410.60 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol is sourced from PubChem (CID 155617013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).