[3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate

C18H28O5 — CID 139589846

IUPAC[3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)[C@]1(C)[C@H]2CC[C@@](C)(O)C[C@@H]2C=C[C@@]1(C)O
InChIInChI=1S/C18H28O5/c1-12(19)23-10-7-15(20)18(4)14-6-8-16(2,21)11-13(14)5-9-17(18,3)22/h5,9,13-14,21-22H,6-8,10-11H2,1-4H3/t13-,14-,16+,17+,18-/m0/s1
InChIKeyBGIMHGNGLYDQMW-TVNOUSRMSA-N
MW324.42 g/mol
LogP2.00
Rot. Bonds4

About [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate

[3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate (PubChem CID 139589846) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate
PubChem CID139589846
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)[C@]1(C)[C@H]2CC[C@@](C)(O)C[C@@H]2C=C[C@@]1(C)O
InChIInChI=1S/C18H28O5/c1-12(19)23-10-7-15(20)18(4)14-6-8-16(2,21)11-13(14)5-9-17(18,3)22/h5,9,13-14,21-22H,6-8,10-11H2,1-4H3/t13-,14-,16+,17+,18-/m0/s1
InChIKeyBGIMHGNGLYDQMW-TVNOUSRMSA-N
XLogP2.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate?
The IUPAC name of [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate (CID 139589846) is [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate.
What is the SMILES notation for [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate?
The canonical SMILES for [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate is CC(=O)OCCC(=O)[C@]1(C)[C@H]2CC[C@@](C)(O)C[C@@H]2C=C[C@@]1(C)O.
What is the InChIKey of [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate?
The InChIKey is BGIMHGNGLYDQMW-TVNOUSRMSA-N. The full InChI is InChI=1S/C18H28O5/c1-12(19)23-10-7-15(20)18(4)14-6-8-16(2,21)11-13(14)5-9-17(18,3)22/h5,9,13-14,21-22H,6-8,10-11H2,1-4H3/t13-,14-,16+,17+,18-/m0/s1.
What are the key properties of [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate?
[3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate has a molecular weight of 324.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 139589846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).