(6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane

C25H42O2 — CID 71176508

IUPAC(6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane
SMILESC[C@H]1CCCC(O[C@@H]2C=C3CCCC(CCC4(C)CCCC4)[C@@]3(C)CC2)O1
InChIInChI=1S/C25H42O2/c1-19-8-6-11-23(26-19)27-22-13-17-25(3)20(9-7-10-21(25)18-22)12-16-24(2)14-4-5-15-24/h18-20,22-23H,4-17H2,1-3H3/t19-,20?,22-,23?,25+/m0/s1
InChIKeyDCUDRBILAQAKEE-PKMJGHCFSA-N
MW374.61 g/mol
LogP7.17
Rot. Bonds5

About (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane

(6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane (PubChem CID 71176508) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane.

Molecular Properties

Compound Name(6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane
PubChem CID71176508
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane
SMILESC[C@H]1CCCC(O[C@@H]2C=C3CCCC(CCC4(C)CCCC4)[C@@]3(C)CC2)O1
InChIInChI=1S/C25H42O2/c1-19-8-6-11-23(26-19)27-22-13-17-25(3)20(9-7-10-21(25)18-22)12-16-24(2)14-4-5-15-24/h18-20,22-23H,4-17H2,1-3H3/t19-,20?,22-,23?,25+/m0/s1
InChIKeyDCUDRBILAQAKEE-PKMJGHCFSA-N
XLogP7.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane?
The IUPAC name of (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane (CID 71176508) is (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane.
What is the SMILES notation for (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane?
The canonical SMILES for (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane is C[C@H]1CCCC(O[C@@H]2C=C3CCCC(CCC4(C)CCCC4)[C@@]3(C)CC2)O1.
What is the InChIKey of (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane?
The InChIKey is DCUDRBILAQAKEE-PKMJGHCFSA-N. The full InChI is InChI=1S/C25H42O2/c1-19-8-6-11-23(26-19)27-22-13-17-25(3)20(9-7-10-21(25)18-22)12-16-24(2)14-4-5-15-24/h18-20,22-23H,4-17H2,1-3H3/t19-,20?,22-,23?,25+/m0/s1.
What are the key properties of (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane?
(6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane has a molecular weight of 374.61 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane is sourced from PubChem (CID 71176508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).