(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde

C20H28O4 — CID 162943540

IUPAC(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde
SMILESC[C@H](CO)c1cc2c(c(O)c1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H28O4/c1-12(10-21)14-9-13-5-6-15-19(2,3)7-4-8-20(15,11-22)16(13)18(24)17(14)23/h9,11-12,15,21,23-24H,4-8,10H2,1-3H3/t12-,15+,20-/m1/s1
InChIKeyNHMZRDXUNAGYHM-UFAGZECESA-N
MW332.44 g/mol
LogP3.40
Rot. Bonds3

About (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde

(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde (PubChem CID 162943540) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde.

Molecular Properties

Compound Name(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde
PubChem CID162943540
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde
SMILESC[C@H](CO)c1cc2c(c(O)c1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H28O4/c1-12(10-21)14-9-13-5-6-15-19(2,3)7-4-8-20(15,11-22)16(13)18(24)17(14)23/h9,11-12,15,21,23-24H,4-8,10H2,1-3H3/t12-,15+,20-/m1/s1
InChIKeyNHMZRDXUNAGYHM-UFAGZECESA-N
XLogP3.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde?
The IUPAC name of (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) is (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde.
What is the SMILES notation for (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde?
The canonical SMILES for (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde is C[C@H](CO)c1cc2c(c(O)c1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde?
The InChIKey is NHMZRDXUNAGYHM-UFAGZECESA-N. The full InChI is InChI=1S/C20H28O4/c1-12(10-21)14-9-13-5-6-15-19(2,3)7-4-8-20(15,11-22)16(13)18(24)17(14)23/h9,11-12,15,21,23-24H,4-8,10H2,1-3H3/t12-,15+,20-/m1/s1.
What are the key properties of (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde?
(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde has a molecular weight of 332.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde is sourced from PubChem (CID 162943540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).