(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol

C29H52O8 — CID 44564521

IUPAC(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol
SMILESCC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H](O)C[C@@H](C/C=C(\C)[C@@H](O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1)[C@@H](C)CO)O2
InChIInChI=1S/C29H52O8/c1-8-17(2)28-19(4)11-12-29(37-28)15-22(31)13-23(36-29)10-9-18(3)27(20(5)16-30)35-25-14-24(33-7)26(32)21(6)34-25/h9,17,19-28,30-32H,8,10-16H2,1-7H3/b18-9+/t17-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28+,29+/m0/s1
InChIKeyYJPYADDNVVQEDT-WQBXBSFHSA-N
MW528.73 g/mol
LogP3.94
Rot. Bonds10

About (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol

(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol (PubChem CID 44564521) has the molecular formula C29H52O8 and a molecular weight of 528.73 g/mol. Its IUPAC name is (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol.

Molecular Properties

Compound Name(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol
PubChem CID44564521
Molecular FormulaC29H52O8
Molecular Weight528.73 g/mol
Exact Mass528.37
IUPAC Name(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol
SMILESCC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H](O)C[C@@H](C/C=C(\C)[C@@H](O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1)[C@@H](C)CO)O2
InChIInChI=1S/C29H52O8/c1-8-17(2)28-19(4)11-12-29(37-28)15-22(31)13-23(36-29)10-9-18(3)27(20(5)16-30)35-25-14-24(33-7)26(32)21(6)34-25/h9,17,19-28,30-32H,8,10-16H2,1-7H3/b18-9+/t17-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28+,29+/m0/s1
InChIKeyYJPYADDNVVQEDT-WQBXBSFHSA-N
XLogP3.94
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.73
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol?
The IUPAC name of (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol (CID 44564521) is (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol.
What is the SMILES notation for (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol?
The canonical SMILES for (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol is CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H](O)C[C@@H](C/C=C(\C)[C@@H](O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1)[C@@H](C)CO)O2.
What is the InChIKey of (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol?
The InChIKey is YJPYADDNVVQEDT-WQBXBSFHSA-N. The full InChI is InChI=1S/C29H52O8/c1-8-17(2)28-19(4)11-12-29(37-28)15-22(31)13-23(36-29)10-9-18(3)27(20(5)16-30)35-25-14-24(33-7)26(32)21(6)34-25/h9,17,19-28,30-32H,8,10-16H2,1-7H3/b18-9+/t17-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28+,29+/m0/s1.
What are the key properties of (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol?
(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol has a molecular weight of 528.73 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol is sourced from PubChem (CID 44564521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).