(4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid

C15H22O2 — CID 16681262

IUPAC(4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
SMILESC=C1CC[C@H](C(C)C)[C@@H]2C=C(C(=O)O)CC[C@H]12
InChIInChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12-14H,3-7H2,1-2H3,(H,16,17)/t12-,13-,14+/m1/s1
InChIKeyDTPZSZZVUKXNSJ-MCIONIFRSA-N
MW234.34 g/mol
LogP3.65
Rot. Bonds2

About (4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid

(4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid (PubChem CID 16681262) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
PubChem CID16681262
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
SMILESC=C1CC[C@H](C(C)C)[C@@H]2C=C(C(=O)O)CC[C@H]12
InChIInChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12-14H,3-7H2,1-2H3,(H,16,17)/t12-,13-,14+/m1/s1
InChIKeyDTPZSZZVUKXNSJ-MCIONIFRSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Perillic Acid
CID 1256
Artemisinic Acid
CID 10922465
(S)-Oleuropeic acid
CID 12313716
6-Oxocativic acid
CID 23843920
Oleuropeic acid
CID 188320
Hinokiic acid
CID 12310495
(S)-(-)-Perillic acid
CID 2724160
(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-alpha-methylene-2-naphthaleneacetic acid
CID 168796
Dihydroartemisinic acid
CID 11020893
Kadsuracoccinic Acid A
CID 24850148
NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-
CID 23786282
Perillic Acid (-)
CID 5702197

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid?
The IUPAC name of (4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid (CID 16681262) is (4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid?
The canonical SMILES for (4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid is C=C1CC[C@H](C(C)C)[C@@H]2C=C(C(=O)O)CC[C@H]12.
What is the InChIKey of (4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid?
The InChIKey is DTPZSZZVUKXNSJ-MCIONIFRSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12-14H,3-7H2,1-2H3,(H,16,17)/t12-,13-,14+/m1/s1.
What are the key properties of (4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid?
(4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 16681262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).