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

C20H30O3 — CID 14466279

IUPAC(5S,8R)-3,8-bis(hydroxymethyl)-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](CO)c2c(O)cc(CO)cc21
InChIInChI=1S/C20H30O3/c1-13(2)5-4-6-14(3)17-8-7-16(12-22)20-18(17)9-15(11-21)10-19(20)23/h5,9-10,14,16-17,21-23H,4,6-8,11-12H2,1-3H3/t14-,16-,17-/m0/s1
InChIKeyZSZNWYCFYXPPSL-XIRDDKMYSA-N
MW318.46 g/mol
LogP4.22
Rot. Bonds6

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

(5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 14466279) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID14466279
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(5S,8R)-3,8-bis(hydroxymethyl)-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](CO)c2c(O)cc(CO)cc21
InChIInChI=1S/C20H30O3/c1-13(2)5-4-6-14(3)17-8-7-16(12-22)20-18(17)9-15(11-21)10-19(20)23/h5,9-10,14,16-17,21-23H,4,6-8,11-12H2,1-3H3/t14-,16-,17-/m0/s1
InChIKeyZSZNWYCFYXPPSL-XIRDDKMYSA-N
XLogP4.22
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 101442329
4,5,6,7-tetramethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 21029318
(1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 168801112
[(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 23642600
4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 162953180
(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
(5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 163123434
(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene
CID 70686230
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115
[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate
CID 44584537
[(2S,3S,4R,5S,6S)-4,5-dihydroxy-2-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-methyloxan-3-yl] acetate
CID 101247929
(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 162195408

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of (5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol (CID 14466279) is (5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for (5S,8R)-3,8-bis(hydroxymethyl)-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](CO)c2c(O)cc(CO)cc21.
What is the InChIKey of (5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is ZSZNWYCFYXPPSL-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)5-4-6-14(3)17-8-7-16(12-22)20-18(17)9-15(11-21)10-19(20)23/h5,9-10,14,16-17,21-23H,4,6-8,11-12H2,1-3H3/t14-,16-,17-/m0/s1.
What are the key properties of (5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
(5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 318.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 14466279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).