(1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid

C31H38O8 — CID 10840118

IUPAC(1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H](C(=O)O)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
InChIInChI=1S/C31H38O8/c1-18(32)38-25-12-13-26(39-19(2)33)23-17-20(7-9-21(23)25)8-11-24-22(28(34)35)10-14-27-30(24,3)15-6-16-31(27,4)29(36)37-5/h7,9,12-13,17,22,24,27H,6,8,10-11,14-16H2,1-5H3,(H,34,35)/t22-,24-,27+,30+,31-/m0/s1
InChIKeyDYLGUYDUDLRNRZ-BIZYZARGSA-N
MW538.64 g/mol
LogP5.72
Rot. Bonds7

About (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid

(1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid (PubChem CID 10840118) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
PubChem CID10840118
Molecular FormulaC31H38O8
Molecular Weight538.64 g/mol
Exact Mass538.26
IUPAC Name(1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H](C(=O)O)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
InChIInChI=1S/C31H38O8/c1-18(32)38-25-12-13-26(39-19(2)33)23-17-20(7-9-21(23)25)8-11-24-22(28(34)35)10-14-27-30(24,3)15-6-16-31(27,4)29(36)37-5/h7,9,12-13,17,22,24,27H,6,8,10-11,14-16H2,1-5H3,(H,34,35)/t22-,24-,27+,30+,31-/m0/s1
InChIKeyDYLGUYDUDLRNRZ-BIZYZARGSA-N
XLogP5.72
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The IUPAC name of (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid (CID 10840118) is (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid is COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H](C(=O)O)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1.
What is the InChIKey of (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The InChIKey is DYLGUYDUDLRNRZ-BIZYZARGSA-N. The full InChI is InChI=1S/C31H38O8/c1-18(32)38-25-12-13-26(39-19(2)33)23-17-20(7-9-21(23)25)8-11-24-22(28(34)35)10-14-27-30(24,3)15-6-16-31(27,4)29(36)37-5/h7,9,12-13,17,22,24,27H,6,8,10-11,14-16H2,1-5H3,(H,34,35)/t22-,24-,27+,30+,31-/m0/s1.
What are the key properties of (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
(1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid has a molecular weight of 538.64 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 10840118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).