3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol

C20H34O4 — CID 162800878

IUPAC3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol
SMILESCC1(C)CCCC2(C)C3CCC4C(O)OC(O)C4(C)C3CC(O)C12
InChIInChI=1S/C20H34O4/c1-18(2)8-5-9-19(3)11-6-7-12-16(22)24-17(23)20(12,4)13(11)10-14(21)15(18)19/h11-17,21-23H,5-10H2,1-4H3
InChIKeyALAQIMOMIAOHGE-UHFFFAOYSA-N
MW338.49 g/mol
LogP2.90
Rot. Bonds

About 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol

3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol (PubChem CID 162800878) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol.

Molecular Properties

Compound Name3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol
PubChem CID162800878
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol
SMILESCC1(C)CCCC2(C)C3CCC4C(O)OC(O)C4(C)C3CC(O)C12
InChIInChI=1S/C20H34O4/c1-18(2)8-5-9-19(3)11-6-7-12-16(22)24-17(23)20(12,4)13(11)10-14(21)15(18)19/h11-17,21-23H,5-10H2,1-4H3
InChIKeyALAQIMOMIAOHGE-UHFFFAOYSA-N
XLogP2.90
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol?
The IUPAC name of 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol (CID 162800878) is 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol.
What is the SMILES notation for 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol?
The canonical SMILES for 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol is CC1(C)CCCC2(C)C3CCC4C(O)OC(O)C4(C)C3CC(O)C12.
What is the InChIKey of 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol?
The InChIKey is ALAQIMOMIAOHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-18(2)8-5-9-19(3)11-6-7-12-16(22)24-17(23)20(12,4)13(11)10-14(21)15(18)19/h11-17,21-23H,5-10H2,1-4H3.
What are the key properties of 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol?
3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol has a molecular weight of 338.49 g/mol, XLogP of 2.90, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol is sourced from PubChem (CID 162800878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).