6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol

C20H34O4 — CID 123363141

IUPAC6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol
SMILESOC1CCCC(OC(O)C2C3CCCCC3CC3CCCCC32)O1
InChIInChI=1S/C20H34O4/c21-17-10-5-11-18(23-17)24-20(22)19-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)19/h13-22H,1-12H2
InChIKeyMNJVCWBARXRTBD-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.80
Rot. Bonds3

About 6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol

6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol (PubChem CID 123363141) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol.

Molecular Properties

Compound Name6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol
PubChem CID123363141
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol
SMILESOC1CCCC(OC(O)C2C3CCCCC3CC3CCCCC32)O1
InChIInChI=1S/C20H34O4/c21-17-10-5-11-18(23-17)24-20(22)19-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)19/h13-22H,1-12H2
InChIKeyMNJVCWBARXRTBD-UHFFFAOYSA-N
XLogP3.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol?
The IUPAC name of 6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol (CID 123363141) is 6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol.
What is the SMILES notation for 6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol?
The canonical SMILES for 6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol is OC1CCCC(OC(O)C2C3CCCCC3CC3CCCCC32)O1.
What is the InChIKey of 6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol?
The InChIKey is MNJVCWBARXRTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c21-17-10-5-11-18(23-17)24-20(22)19-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)19/h13-22H,1-12H2.
What are the key properties of 6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol?
6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol has a molecular weight of 338.49 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol is sourced from PubChem (CID 123363141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).