[(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate

C24H38O8 — CID 170988604

IUPAC[(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate
SMILESCCCCCCC(O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@H]1C(=O)C(=O)[C@@](CO)(OC)[C@@]21C
InChIInChI=1S/C24H38O8/c1-6-7-8-9-10-14(26)21(30)32-20-15-13(11-22(20,2)3)17(27)16-18(28)19(29)24(12-25,31-5)23(15,16)4/h13-17,20,25-27H,6-12H2,1-5H3/t13-,14?,15-,16-,17-,20+,23-,24+/m0/s1
InChIKeyGBUDEGRTSQQFSS-YMGWITSCSA-N
MW454.56 g/mol
LogP1.42
Rot. Bonds9

About [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate

[(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate (PubChem CID 170988604) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate.

Molecular Properties

Compound Name[(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate
PubChem CID170988604
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name[(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate
SMILESCCCCCCC(O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@H]1C(=O)C(=O)[C@@](CO)(OC)[C@@]21C
InChIInChI=1S/C24H38O8/c1-6-7-8-9-10-14(26)21(30)32-20-15-13(11-22(20,2)3)17(27)16-18(28)19(29)24(12-25,31-5)23(15,16)4/h13-17,20,25-27H,6-12H2,1-5H3/t13-,14?,15-,16-,17-,20+,23-,24+/m0/s1
InChIKeyGBUDEGRTSQQFSS-YMGWITSCSA-N
XLogP1.42
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate?
The IUPAC name of [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate (CID 170988604) is [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate.
What is the SMILES notation for [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate?
The canonical SMILES for [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate is CCCCCCC(O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@H]1C(=O)C(=O)[C@@](CO)(OC)[C@@]21C.
What is the InChIKey of [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate?
The InChIKey is GBUDEGRTSQQFSS-YMGWITSCSA-N. The full InChI is InChI=1S/C24H38O8/c1-6-7-8-9-10-14(26)21(30)32-20-15-13(11-22(20,2)3)17(27)16-18(28)19(29)24(12-25,31-5)23(15,16)4/h13-17,20,25-27H,6-12H2,1-5H3/t13-,14?,15-,16-,17-,20+,23-,24+/m0/s1.
What are the key properties of [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate?
[(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate has a molecular weight of 454.56 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,3bR,4R,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-3-methoxy-3a,5,5-trimethyl-1,2-dioxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-4-yl] 2-hydroxyoctanoate is sourced from PubChem (CID 170988604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).