(2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one

C34H46O6 — CID 53381286

IUPAC(2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCOCO[C@@H]1C[C@H](CCC(C)=O)C(=O)[C@]2(C)CC[C@@H](OCc3ccccc3)[C@@](C)(CCOCc3ccccc3)[C@@H]12
InChIInChI=1S/C34H46O6/c1-25(35)15-16-28-21-29(40-24-37-4)31-33(2,19-20-38-22-26-11-7-5-8-12-26)30(17-18-34(31,3)32(28)36)39-23-27-13-9-6-10-14-27/h5-14,28-31H,15-24H2,1-4H3/t28-,29+,30+,31+,33+,34+/m0/s1
InChIKeyDDGGQDKQKNKADQ-CXDHSSNGSA-N
MW550.74 g/mol
LogP6.55
Rot. Bonds14

About (2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one

(2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 53381286) has the molecular formula C34H46O6 and a molecular weight of 550.74 g/mol. Its IUPAC name is (2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID53381286
Molecular FormulaC34H46O6
Molecular Weight550.74 g/mol
Exact Mass550.33
IUPAC Name(2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCOCO[C@@H]1C[C@H](CCC(C)=O)C(=O)[C@]2(C)CC[C@@H](OCc3ccccc3)[C@@](C)(CCOCc3ccccc3)[C@@H]12
InChIInChI=1S/C34H46O6/c1-25(35)15-16-28-21-29(40-24-37-4)31-33(2,19-20-38-22-26-11-7-5-8-12-26)30(17-18-34(31,3)32(28)36)39-23-27-13-9-6-10-14-27/h5-14,28-31H,15-24H2,1-4H3/t28-,29+,30+,31+,33+,34+/m0/s1
InChIKeyDDGGQDKQKNKADQ-CXDHSSNGSA-N
XLogP6.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (CID 53381286) is (2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is COCO[C@@H]1C[C@H](CCC(C)=O)C(=O)[C@]2(C)CC[C@@H](OCc3ccccc3)[C@@](C)(CCOCc3ccccc3)[C@@H]12.
What is the InChIKey of (2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is DDGGQDKQKNKADQ-CXDHSSNGSA-N. The full InChI is InChI=1S/C34H46O6/c1-25(35)15-16-28-21-29(40-24-37-4)31-33(2,19-20-38-22-26-11-7-5-8-12-26)30(17-18-34(31,3)32(28)36)39-23-27-13-9-6-10-14-27/h5-14,28-31H,15-24H2,1-4H3/t28-,29+,30+,31+,33+,34+/m0/s1.
What are the key properties of (2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
(2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 550.74 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 53381286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).