[(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate

C30H50O8 — CID 162918205

IUPAC[(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate
SMILESC=C(CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@](C)(CCC(C)=O)OC(C)=O)CC[C@]2(C)O1
InChIInChI=1S/C30H50O8/c1-19(9-11-23(33)28(6)17-14-24(38-28)27(4,5)34)22-10-12-25-30(8,37-22)18-15-26(35-25)29(7,36-21(3)32)16-13-20(2)31/h22-26,33-34H,1,9-18H2,2-8H3/t22-,23+,24-,25-,26-,28-,29+,30+/m1/s1
InChIKeyHIXKAKLRFAFFKF-DGVCDDSRSA-N
MW538.72 g/mol
LogP4.57
Rot. Bonds11

About [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate

[(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate (PubChem CID 162918205) has the molecular formula C30H50O8 and a molecular weight of 538.72 g/mol. Its IUPAC name is [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate
PubChem CID162918205
Molecular FormulaC30H50O8
Molecular Weight538.72 g/mol
Exact Mass538.35
IUPAC Name[(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate
SMILESC=C(CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@](C)(CCC(C)=O)OC(C)=O)CC[C@]2(C)O1
InChIInChI=1S/C30H50O8/c1-19(9-11-23(33)28(6)17-14-24(38-28)27(4,5)34)22-10-12-25-30(8,37-22)18-15-26(35-25)29(7,36-21(3)32)16-13-20(2)31/h22-26,33-34H,1,9-18H2,2-8H3/t22-,23+,24-,25-,26-,28-,29+,30+/m1/s1
InChIKeyHIXKAKLRFAFFKF-DGVCDDSRSA-N
XLogP4.57
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate?
The IUPAC name of [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate (CID 162918205) is [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate?
The canonical SMILES for [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate is C=C(CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@](C)(CCC(C)=O)OC(C)=O)CC[C@]2(C)O1.
What is the InChIKey of [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate?
The InChIKey is HIXKAKLRFAFFKF-DGVCDDSRSA-N. The full InChI is InChI=1S/C30H50O8/c1-19(9-11-23(33)28(6)17-14-24(38-28)27(4,5)34)22-10-12-25-30(8,37-22)18-15-26(35-25)29(7,36-21(3)32)16-13-20(2)31/h22-26,33-34H,1,9-18H2,2-8H3/t22-,23+,24-,25-,26-,28-,29+,30+/m1/s1.
What are the key properties of [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate?
[(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate has a molecular weight of 538.72 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl] acetate is sourced from PubChem (CID 162918205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).