(2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one

C20H34O6 — CID 91599308

IUPAC(2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one
SMILESC/C=C\[C@H](C)[C@H]1CC1(C)[C@@H](O)[C@@H](CO)C(=O)[C@H]1COC(O)(CC)C[C@@H]1O
InChIInChI=1S/C20H34O6/c1-5-7-12(3)15-8-19(15,4)18(24)13(10-21)17(23)14-11-26-20(25,6-2)9-16(14)22/h5,7,12-16,18,21-22,24-25H,6,8-11H2,1-4H3/b7-5-/t12-,13-,14-,15+,16-,18-,19?,20?/m0/s1
InChIKeyUWJUAVXEWAQVOU-NUTBVPLFSA-N
MW370.49 g/mol
LogP1.26
Rot. Bonds8

About (2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one

(2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one (PubChem CID 91599308) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one.

Molecular Properties

Compound Name(2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one
PubChem CID91599308
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one
SMILESC/C=C\[C@H](C)[C@H]1CC1(C)[C@@H](O)[C@@H](CO)C(=O)[C@H]1COC(O)(CC)C[C@@H]1O
InChIInChI=1S/C20H34O6/c1-5-7-12(3)15-8-19(15,4)18(24)13(10-21)17(23)14-11-26-20(25,6-2)9-16(14)22/h5,7,12-16,18,21-22,24-25H,6,8-11H2,1-4H3/b7-5-/t12-,13-,14-,15+,16-,18-,19?,20?/m0/s1
InChIKeyUWJUAVXEWAQVOU-NUTBVPLFSA-N
XLogP1.26
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 51.26
H-Bond Donors ≤ 54
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 (2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one?
The IUPAC name of (2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one (CID 91599308) is (2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one.
What is the SMILES notation for (2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one?
The canonical SMILES for (2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one is C/C=C\[C@H](C)[C@H]1CC1(C)[C@@H](O)[C@@H](CO)C(=O)[C@H]1COC(O)(CC)C[C@@H]1O.
What is the InChIKey of (2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one?
The InChIKey is UWJUAVXEWAQVOU-NUTBVPLFSA-N. The full InChI is InChI=1S/C20H34O6/c1-5-7-12(3)15-8-19(15,4)18(24)13(10-21)17(23)14-11-26-20(25,6-2)9-16(14)22/h5,7,12-16,18,21-22,24-25H,6,8-11H2,1-4H3/b7-5-/t12-,13-,14-,15+,16-,18-,19?,20?/m0/s1.
What are the key properties of (2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one?
(2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one has a molecular weight of 370.49 g/mol, XLogP of 1.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one is sourced from PubChem (CID 91599308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).