(4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene

C44H66O2 — CID 71595567

IUPAC(4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)=CCC[C@H](C)C1CC[C@@H](C)c2c(OCCCCOc3cc(C)cc4c3[C@H](C)CCC4[C@@H](C)CCC=C(C)C)cc(C)cc21
InChIInChI=1S/C44H66O2/c1-29(2)15-13-17-33(7)37-21-19-35(9)43-39(37)25-31(5)27-41(43)45-23-11-12-24-46-42-28-32(6)26-40-38(22-20-36(10)44(40)42)34(8)18-14-16-30(3)4/h15-16,25-28,33-38H,11-14,17-24H2,1-10H3/t33-,34-,35+,36+,37?,38?/m0/s1
InChIKeySTUMWUQXWZQPBG-NRVPIURZSA-N
MW627.01 g/mol
LogP13.27
Rot. Bonds15

About (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene

(4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 71595567) has the molecular formula C44H66O2 and a molecular weight of 627.01 g/mol. Its IUPAC name is (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
PubChem CID71595567
Molecular FormulaC44H66O2
Molecular Weight627.01 g/mol
Exact Mass626.51
IUPAC Name(4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)=CCC[C@H](C)C1CC[C@@H](C)c2c(OCCCCOc3cc(C)cc4c3[C@H](C)CCC4[C@@H](C)CCC=C(C)C)cc(C)cc21
InChIInChI=1S/C44H66O2/c1-29(2)15-13-17-33(7)37-21-19-35(9)43-39(37)25-31(5)27-41(43)45-23-11-12-24-46-42-28-32(6)26-40-38(22-20-36(10)44(40)42)34(8)18-14-16-30(3)4/h15-16,25-28,33-38H,11-14,17-24H2,1-10H3/t33-,34-,35+,36+,37?,38?/m0/s1
InChIKeySTUMWUQXWZQPBG-NRVPIURZSA-N
XLogP13.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.01
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene (CID 71595567) is (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene is CC(C)=CCC[C@H](C)C1CC[C@@H](C)c2c(OCCCCOc3cc(C)cc4c3[C@H](C)CCC4[C@@H](C)CCC=C(C)C)cc(C)cc21.
What is the InChIKey of (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is STUMWUQXWZQPBG-NRVPIURZSA-N. The full InChI is InChI=1S/C44H66O2/c1-29(2)15-13-17-33(7)37-21-19-35(9)43-39(37)25-31(5)27-41(43)45-23-11-12-24-46-42-28-32(6)26-40-38(22-20-36(10)44(40)42)34(8)18-14-16-30(3)4/h15-16,25-28,33-38H,11-14,17-24H2,1-10H3/t33-,34-,35+,36+,37?,38?/m0/s1.
What are the key properties of (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
(4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 627.01 g/mol, XLogP of 13.27, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 71595567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).