(5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol

C20H30O2 — CID 23642601

IUPAC(5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(CO)cc21
InChIInChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)17-9-8-15(4)20-18(17)10-16(12-21)11-19(20)22/h6,10-11,14-15,17,21-22H,5,7-9,12H2,1-4H3/t14-,15+,17-/m0/s1
InChIKeyIYEASKNQCFYZNW-UXLLHSPISA-N
MW302.46 g/mol
LogP5.25
Rot. Bonds5

About (5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol

(5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 23642601) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID23642601
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(CO)cc21
InChIInChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)17-9-8-15(4)20-18(17)10-16(12-21)11-19(20)22/h6,10-11,14-15,17,21-22H,5,7-9,12H2,1-4H3/t14-,15+,17-/m0/s1
InChIKeyIYEASKNQCFYZNW-UXLLHSPISA-N
XLogP5.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of (5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol (CID 23642601) is (5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for (5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol is CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(CO)cc21.
What is the InChIKey of (5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is IYEASKNQCFYZNW-UXLLHSPISA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)17-9-8-15(4)20-18(17)10-16(12-21)11-19(20)22/h6,10-11,14-15,17,21-22H,5,7-9,12H2,1-4H3/t14-,15+,17-/m0/s1.
What are the key properties of (5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
(5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 302.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-3-(hydroxymethyl)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 23642601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).