(1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione

C19H24O4 — CID 138606706

IUPAC(1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
SMILESCOC(OC)[C@@H]1C=C(C)C(=O)[C@@H]2[C@H]3C(=O)C=CC[C@@H]3C=C(C)[C@H]21
InChIInChI=1S/C19H24O4/c1-10-8-12-6-5-7-14(20)16(12)17-15(10)13(19(22-3)23-4)9-11(2)18(17)21/h5,7-9,12-13,15-17,19H,6H2,1-4H3/t12-,13-,15+,16-,17+/m1/s1
InChIKeyNRWJRSQODYZSRF-GJVDQKBNSA-N
MW316.40 g/mol
LogP2.70
Rot. Bonds3

About (1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione

(1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione (PubChem CID 138606706) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione.

Molecular Properties

Compound Name(1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
PubChem CID138606706
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
SMILESCOC(OC)[C@@H]1C=C(C)C(=O)[C@@H]2[C@H]3C(=O)C=CC[C@@H]3C=C(C)[C@H]21
InChIInChI=1S/C19H24O4/c1-10-8-12-6-5-7-14(20)16(12)17-15(10)13(19(22-3)23-4)9-11(2)18(17)21/h5,7-9,12-13,15-17,19H,6H2,1-4H3/t12-,13-,15+,16-,17+/m1/s1
InChIKeyNRWJRSQODYZSRF-GJVDQKBNSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione?
The IUPAC name of (1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione (CID 138606706) is (1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione.
What is the SMILES notation for (1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione?
The canonical SMILES for (1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione is COC(OC)[C@@H]1C=C(C)C(=O)[C@@H]2[C@H]3C(=O)C=CC[C@@H]3C=C(C)[C@H]21.
What is the InChIKey of (1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione?
The InChIKey is NRWJRSQODYZSRF-GJVDQKBNSA-N. The full InChI is InChI=1S/C19H24O4/c1-10-8-12-6-5-7-14(20)16(12)17-15(10)13(19(22-3)23-4)9-11(2)18(17)21/h5,7-9,12-13,15-17,19H,6H2,1-4H3/t12-,13-,15+,16-,17+/m1/s1.
What are the key properties of (1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione?
(1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione has a molecular weight of 316.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione is sourced from PubChem (CID 138606706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).