3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid

C20H30O3 — CID 25243665

IUPAC3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC=C2C=C(C(C)C)CC[C@]2(O)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C20H30O3/c1-13(2)15-8-11-20(23)16(12-15)6-7-17(14(3)4)19(20,5)10-9-18(21)22/h6,12-13,17,23H,3,7-11H2,1-2,4-5H3,(H,21,22)/t17-,19-,20+/m0/s1
InChIKeyWXVLVZIOXFNYTO-YSIASYRMSA-N
MW318.46 g/mol
LogP4.49
Rot. Bonds5

About 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid

3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 25243665) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID25243665
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC=C2C=C(C(C)C)CC[C@]2(O)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C20H30O3/c1-13(2)15-8-11-20(23)16(12-15)6-7-17(14(3)4)19(20,5)10-9-18(21)22/h6,12-13,17,23H,3,7-11H2,1-2,4-5H3,(H,21,22)/t17-,19-,20+/m0/s1
InChIKeyWXVLVZIOXFNYTO-YSIASYRMSA-N
XLogP4.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Callicarpic Acid A
CID 25243667
15-Hydroxyabieta-7,13-dien-18-oic acid
CID 643004
2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
CID 164622218
methyl (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 15602385
7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 74603309
2-[(2R,4aR,8aS)-8a-hydroxy-4a,8-dimethyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 14705653
15-Hydroxy-abietic-acid
CID 14779866
methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 15602386
3-[(1R,2S,8aR)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]propanoic acid
CID 162844017
(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163036268
Isogeopyxin B
CID 170988438
Levinoid C
CID 171037993

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid (CID 25243665) is 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid is C=C(C)[C@@H]1CC=C2C=C(C(C)C)CC[C@]2(O)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is WXVLVZIOXFNYTO-YSIASYRMSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)15-8-11-20(23)16(12-15)6-7-17(14(3)4)19(20,5)10-9-18(21)22/h6,12-13,17,23H,3,7-11H2,1-2,4-5H3,(H,21,22)/t17-,19-,20+/m0/s1.
What are the key properties of 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 318.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 25243665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).