(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol

C20H32O4 — CID 10449689

IUPAC(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
SMILESC[C@@H]1C[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
InChIInChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1
InChIKeyNZMHIKFTAXRIDL-FQFOHHTNSA-N
MW336.47 g/mol
LogP3.15
Rot. Bonds4

About (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol

(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol (PubChem CID 10449689) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol.

Molecular Properties

Compound Name(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
PubChem CID10449689
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
SMILESC[C@@H]1C[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
InChIInChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1
InChIKeyNZMHIKFTAXRIDL-FQFOHHTNSA-N
XLogP3.15
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol?
The IUPAC name of (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol (CID 10449689) is (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol.
What is the SMILES notation for (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol?
The canonical SMILES for (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol is C[C@@H]1C[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1.
What is the InChIKey of (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol?
The InChIKey is NZMHIKFTAXRIDL-FQFOHHTNSA-N. The full InChI is InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1.
What are the key properties of (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol?
(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol has a molecular weight of 336.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol is sourced from PubChem (CID 10449689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).