[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate

C19H30O3 — CID 173133739

IUPAC[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC(=O)C(C)C)C(C)=C[C@@H]12
InChIInChI=1S/C19H30O3/c1-11(2)15-8-7-14(6)19(21)10-17(13(5)9-16(15)19)22-18(20)12(3)4/h9,12,14-17,21H,1,7-8,10H2,2-6H3/t14-,15+,16+,17-,19-/m1/s1
InChIKeyNSDJMFAZMMVCKV-DIKXUDHVSA-N
MW306.45 g/mol
LogP3.87
Rot. Bonds3

About [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate

[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate (PubChem CID 173133739) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate
PubChem CID173133739
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC(=O)C(C)C)C(C)=C[C@@H]12
InChIInChI=1S/C19H30O3/c1-11(2)15-8-7-14(6)19(21)10-17(13(5)9-16(15)19)22-18(20)12(3)4/h9,12,14-17,21H,1,7-8,10H2,2-6H3/t14-,15+,16+,17-,19-/m1/s1
InChIKeyNSDJMFAZMMVCKV-DIKXUDHVSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 14262928
3-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
CID 16115034
3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 44572049
[(4aR,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate
CID 101254192
[(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 637218
(1S,3Z,7E,11S,12S)-(+)-verticilla-3,7-dien-12,20-diol 20-acetate
CID 5326321
[(E)-5-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 10761434
[(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate
CID 10989631
[(1R,4R,4aS,5R,8R,11Z,12aS)-5-acetyloxy-4-hydroxy-4,11-dimethyl-7-methylidene-1-propan-2-yl-1,2,3,4a,5,6,8,9,10,12a-decahydrobenzo[10]annulen-8-yl] acetate
CID 15119604
(E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 101596887
[(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate
CID 101921654
3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid
CID 162984407

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate?
The IUPAC name of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate (CID 173133739) is [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate is C=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC(=O)C(C)C)C(C)=C[C@@H]12.
What is the InChIKey of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate?
The InChIKey is NSDJMFAZMMVCKV-DIKXUDHVSA-N. The full InChI is InChI=1S/C19H30O3/c1-11(2)15-8-7-14(6)19(21)10-17(13(5)9-16(15)19)22-18(20)12(3)4/h9,12,14-17,21H,1,7-8,10H2,2-6H3/t14-,15+,16+,17-,19-/m1/s1.
What are the key properties of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate?
[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate has a molecular weight of 306.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2-methylpropanoate is sourced from PubChem (CID 173133739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).