4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one

C21H30O5 — CID 100946426

IUPAC4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one
SMILESC=C1CCCC2[C@](C)(CC(=O)C3=C(O)C(OC)OC3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C21H30O5/c1-12-7-6-8-15-20(12,3)10-9-13(2)21(15,4)11-14(22)16-17(23)19(25-5)26-18(16)24/h13,15,19,23H,1,6-11H2,2-5H3/t13-,15?,19?,20+,21+/m0/s1
InChIKeyLTLBDIPYZNUXAV-ZLRRVPAHSA-N
MW362.47 g/mol
LogP4.09
Rot. Bonds4

About 4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one

4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one (PubChem CID 100946426) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one
PubChem CID100946426
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one
SMILESC=C1CCCC2[C@](C)(CC(=O)C3=C(O)C(OC)OC3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C21H30O5/c1-12-7-6-8-15-20(12,3)10-9-13(2)21(15,4)11-14(22)16-17(23)19(25-5)26-18(16)24/h13,15,19,23H,1,6-11H2,2-5H3/t13-,15?,19?,20+,21+/m0/s1
InChIKeyLTLBDIPYZNUXAV-ZLRRVPAHSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one?
The IUPAC name of 4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one (CID 100946426) is 4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one is C=C1CCCC2[C@](C)(CC(=O)C3=C(O)C(OC)OC3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of 4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one?
The InChIKey is LTLBDIPYZNUXAV-ZLRRVPAHSA-N. The full InChI is InChI=1S/C21H30O5/c1-12-7-6-8-15-20(12,3)10-9-13(2)21(15,4)11-14(22)16-17(23)19(25-5)26-18(16)24/h13,15,19,23H,1,6-11H2,2-5H3/t13-,15?,19?,20+,21+/m0/s1.
What are the key properties of 4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one?
4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one has a molecular weight of 362.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one is sourced from PubChem (CID 100946426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).