(1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid

C18H28O4 — CID 71449449

IUPAC(1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
SMILESCC1=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@](C)(C(=O)CCO)[C@@H]1C(=O)O
InChIInChI=1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)/t10-,11+,13+,15-,16+,18+/m1/s1
InChIKeySFTQDPVLDKOILY-YESAMXMWSA-N
MW308.42 g/mol
LogP2.90
Rot. Bonds4

About (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid

(1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid (PubChem CID 71449449) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
PubChem CID71449449
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
SMILESCC1=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@](C)(C(=O)CCO)[C@@H]1C(=O)O
InChIInChI=1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)/t10-,11+,13+,15-,16+,18+/m1/s1
InChIKeySFTQDPVLDKOILY-YESAMXMWSA-N
XLogP2.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
The IUPAC name of (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid (CID 71449449) is (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
The canonical SMILES for (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid is CC1=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@](C)(C(=O)CCO)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
The InChIKey is SFTQDPVLDKOILY-YESAMXMWSA-N. The full InChI is InChI=1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)/t10-,11+,13+,15-,16+,18+/m1/s1.
What are the key properties of (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
(1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 71449449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).