(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one

C19H30O5 — CID 23643943

IUPAC(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
SMILESCC[C@@H](C)C1=CC(=O)[C@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C19H30O5/c1-5-10(2)12-9-13(21)16-17(11(3)8-14(22)18(16)24)19(12,4)15(23)6-7-20/h9-11,14,16-18,20,22,24H,5-8H2,1-4H3/t10-,11-,14-,16-,17+,18-,19-/m1/s1
InChIKeyIKHHODUJTQSREF-JPSZPDDFSA-N
MW338.44 g/mol
LogP1.49
Rot. Bonds5

About (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one

(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one (PubChem CID 23643943) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
PubChem CID23643943
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
SMILESCC[C@@H](C)C1=CC(=O)[C@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C19H30O5/c1-5-10(2)12-9-13(21)16-17(11(3)8-14(22)18(16)24)19(12,4)15(23)6-7-20/h9-11,14,16-18,20,22,24H,5-8H2,1-4H3/t10-,11-,14-,16-,17+,18-,19-/m1/s1
InChIKeyIKHHODUJTQSREF-JPSZPDDFSA-N
XLogP1.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one (CID 23643943) is (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one is CC[C@@H](C)C1=CC(=O)[C@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO.
What is the InChIKey of (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one?
The InChIKey is IKHHODUJTQSREF-JPSZPDDFSA-N. The full InChI is InChI=1S/C19H30O5/c1-5-10(2)12-9-13(21)16-17(11(3)8-14(22)18(16)24)19(12,4)15(23)6-7-20/h9-11,14,16-18,20,22,24H,5-8H2,1-4H3/t10-,11-,14-,16-,17+,18-,19-/m1/s1.
What are the key properties of (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one?
(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one has a molecular weight of 338.44 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 23643943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).