4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde

C20H28O5 — CID 163112679

IUPAC4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde
SMILESCC(CO)c1cc(C=O)c2c(c1O)OC(O)C1C(C)(C)CCCC21C
InChIInChI=1S/C20H28O5/c1-11(9-21)13-8-12(10-22)14-16(15(13)23)25-18(24)17-19(2,3)6-5-7-20(14,17)4/h8,10-11,17-18,21,23-24H,5-7,9H2,1-4H3
InChIKeyQLBZPDVFKWUPIZ-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.10
Rot. Bonds3

About 4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde

4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde (PubChem CID 163112679) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde.

Molecular Properties

Compound Name4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde
PubChem CID163112679
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde
SMILESCC(CO)c1cc(C=O)c2c(c1O)OC(O)C1C(C)(C)CCCC21C
InChIInChI=1S/C20H28O5/c1-11(9-21)13-8-12(10-22)14-16(15(13)23)25-18(24)17-19(2,3)6-5-7-20(14,17)4/h8,10-11,17-18,21,23-24H,5-7,9H2,1-4H3
InChIKeyQLBZPDVFKWUPIZ-UHFFFAOYSA-N
XLogP3.10
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-7,7-dimethyl-6-oxo-3-propan-2-yl-6a,8,9,10-tetrahydrobenzo[c]chromene-1,10a-dicarbaldehyde
CID 85152699
(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde
CID 162943540
(1'S,3R)-7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde;(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one;(1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 157116538
(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol
CID 50905108
(1R,8S,10S)-5-[(2S)-1-hydroxypropan-2-yl]-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
CID 162931432
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
CID 162956023
(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901
10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 14193975
(4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
CID 101313319
3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
CID 74376445
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 15786128

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde?
The IUPAC name of 4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde (CID 163112679) is 4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde.
What is the SMILES notation for 4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde?
The canonical SMILES for 4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde is CC(CO)c1cc(C=O)c2c(c1O)OC(O)C1C(C)(C)CCCC21C.
What is the InChIKey of 4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde?
The InChIKey is QLBZPDVFKWUPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(9-21)13-8-12(10-22)14-16(15(13)23)25-18(24)17-19(2,3)6-5-7-20(14,17)4/h8,10-11,17-18,21,23-24H,5-7,9H2,1-4H3.
What are the key properties of 4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde?
4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde has a molecular weight of 348.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde is sourced from PubChem (CID 163112679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).