6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one

C20H30O5 — CID 45360321

IUPAC6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
SMILESCC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C
InChIInChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3
InChIKeyLLKIVVHUJOPYIV-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.00
Rot. Bonds1

About 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one

6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one (PubChem CID 45360321) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one.

Molecular Properties

Compound Name6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
PubChem CID45360321
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
SMILESCC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C
InChIInChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3
InChIKeyLLKIVVHUJOPYIV-UHFFFAOYSA-N
XLogP2.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
The IUPAC name of 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one (CID 45360321) is 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one.
What is the SMILES notation for 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
The canonical SMILES for 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one is CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C.
What is the InChIKey of 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
The InChIKey is LLKIVVHUJOPYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3.
What are the key properties of 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one has a molecular weight of 350.46 g/mol, XLogP of 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one is sourced from PubChem (CID 45360321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).