(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C20H28O3 — CID 10734211

IUPAC(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=CC(=O)CC2[C@@](CO)(CCc3ccoc3)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H28O3/c1-14-4-7-19(3)15(2)10-17(22)11-18(19)20(14,13-21)8-5-16-6-9-23-12-16/h6,9-10,12,14,18,21H,4-5,7-8,11,13H2,1-3H3/t14-,18?,19+,20-/m1/s1
InChIKeySFRQLQDPJHKXDQ-SAEDZSRUSA-N
MW316.44 g/mol
LogP4.16
Rot. Bonds4

About (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 10734211) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID10734211
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=CC(=O)CC2[C@@](CO)(CCc3ccoc3)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H28O3/c1-14-4-7-19(3)15(2)10-17(22)11-18(19)20(14,13-21)8-5-16-6-9-23-12-16/h6,9-10,12,14,18,21H,4-5,7-8,11,13H2,1-3H3/t14-,18?,19+,20-/m1/s1
InChIKeySFRQLQDPJHKXDQ-SAEDZSRUSA-N
XLogP4.16
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 10734211) is (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is CC1=CC(=O)CC2[C@@](CO)(CCc3ccoc3)[C@H](C)CC[C@@]12C.
What is the InChIKey of (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is SFRQLQDPJHKXDQ-SAEDZSRUSA-N. The full InChI is InChI=1S/C20H28O3/c1-14-4-7-19(3)15(2)10-17(22)11-18(19)20(14,13-21)8-5-16-6-9-23-12-16/h6,9-10,12,14,18,21H,4-5,7-8,11,13H2,1-3H3/t14-,18?,19+,20-/m1/s1.
What are the key properties of (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 316.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 10734211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).