[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate

C40H72O4 — CID 155545828

IUPAC[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
SMILESCC(CCOC(=O)CC(C)CC[C@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C40H72O4/c1-28(13-15-32-37(7)22-11-20-35(3,4)30(37)17-24-39(32,9)42)19-26-44-34(41)27-29(2)14-16-33-38(8)23-12-21-36(5,6)31(38)18-25-40(33,10)43/h28-33,42-43H,11-27H2,1-10H3/t28?,29?,30-,31+,32+,33-,37-,38+,39+,40-/m0/s1
InChIKeyRRSJTXATGMTVAG-WFVFETCKSA-N
MW617.01 g/mol
LogP10.13
Rot. Bonds11

About [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate

[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate (PubChem CID 155545828) has the molecular formula C40H72O4 and a molecular weight of 617.01 g/mol. Its IUPAC name is [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Name[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID155545828
Molecular FormulaC40H72O4
Molecular Weight617.01 g/mol
Exact Mass616.54
IUPAC Name[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
SMILESCC(CCOC(=O)CC(C)CC[C@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C40H72O4/c1-28(13-15-32-37(7)22-11-20-35(3,4)30(37)17-24-39(32,9)42)19-26-44-34(41)27-29(2)14-16-33-38(8)23-12-21-36(5,6)31(38)18-25-40(33,10)43/h28-33,42-43H,11-27H2,1-10H3/t28?,29?,30-,31+,32+,33-,37-,38+,39+,40-/m0/s1
InChIKeyRRSJTXATGMTVAG-WFVFETCKSA-N
XLogP10.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate (CID 155545828) is [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate is CC(CCOC(=O)CC(C)CC[C@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
The InChIKey is RRSJTXATGMTVAG-WFVFETCKSA-N. The full InChI is InChI=1S/C40H72O4/c1-28(13-15-32-37(7)22-11-20-35(3,4)30(37)17-24-39(32,9)42)19-26-44-34(41)27-29(2)14-16-33-38(8)23-12-21-36(5,6)31(38)18-25-40(33,10)43/h28-33,42-43H,11-27H2,1-10H3/t28?,29?,30-,31+,32+,33-,37-,38+,39+,40-/m0/s1.
What are the key properties of [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate has a molecular weight of 617.01 g/mol, XLogP of 10.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 155545828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).