(2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol

C19H34O3 — CID 138510925

IUPAC(2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
SMILESCC[C@H]1[C@H](CCCC(C)OCO)CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C19H34O3/c1-4-18-15(7-5-6-14(2)22-13-20)8-9-16-12-17(21)10-11-19(16,18)3/h9,14-15,17-18,20-21H,4-8,10-13H2,1-3H3/t14?,15-,17+,18+,19+/m1/s1
InChIKeyHOIPCGJFEAAEPT-PMFQTJODSA-N
MW310.48 g/mol
LogP4.04
Rot. Bonds7

About (2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol

(2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol (PubChem CID 138510925) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
PubChem CID138510925
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
SMILESCC[C@H]1[C@H](CCCC(C)OCO)CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C19H34O3/c1-4-18-15(7-5-6-14(2)22-13-20)8-9-16-12-17(21)10-11-19(16,18)3/h9,14-15,17-18,20-21H,4-8,10-13H2,1-3H3/t14?,15-,17+,18+,19+/m1/s1
InChIKeyHOIPCGJFEAAEPT-PMFQTJODSA-N
XLogP4.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol (CID 138510925) is (2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol is CC[C@H]1[C@H](CCCC(C)OCO)CC=C2C[C@@H](O)CC[C@@]21C.
What is the InChIKey of (2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
The InChIKey is HOIPCGJFEAAEPT-PMFQTJODSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-18-15(7-5-6-14(2)22-13-20)8-9-16-12-17(21)10-11-19(16,18)3/h9,14-15,17-18,20-21H,4-8,10-13H2,1-3H3/t14?,15-,17+,18+,19+/m1/s1.
What are the key properties of (2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
(2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol has a molecular weight of 310.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,6R)-5-ethyl-6-[4-(hydroxymethoxy)pentyl]-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 138510925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).