[(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate

C21H26O7 — CID 162895502

IUPAC[(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate
SMILESC[C@H](O)CC1=C(O)C2=CC(=O)[C@H]3[C@@](C)(COC=O)CCC[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C21H26O7/c1-11(23)7-13-16(25)12-8-14(24)19-20(2,9-28-10-22)5-4-6-21(19,3)15(12)18(27)17(13)26/h8,10-11,19,23,25,27H,4-7,9H2,1-3H3/t11-,19-,20+,21+/m0/s1
InChIKeyOYRCBHVWIXQNCI-GWXWPONQSA-N
MW390.43 g/mol
LogP2.46
Rot. Bonds5

About [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate

[(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate (PubChem CID 162895502) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate.

Molecular Properties

Compound Name[(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate
PubChem CID162895502
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate
SMILESC[C@H](O)CC1=C(O)C2=CC(=O)[C@H]3[C@@](C)(COC=O)CCC[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C21H26O7/c1-11(23)7-13-16(25)12-8-14(24)19-20(2,9-28-10-22)5-4-6-21(19,3)15(12)18(27)17(13)26/h8,10-11,19,23,25,27H,4-7,9H2,1-3H3/t11-,19-,20+,21+/m0/s1
InChIKeyOYRCBHVWIXQNCI-GWXWPONQSA-N
XLogP2.46
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate with MolForge

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Related Compounds

methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 162990586
(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 95240147
(4bR,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 97046597
4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 162992044
4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 85040206
(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
CID 11012158
1,9-dihydroxy-2-(2-hydroxypropyl)-10-methoxy-4b,7-dimethyl-8-methylidene-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 163058084
(4aS,10aS)-5,6,8-trihydroxy-7-[(2S)-2-hydroxypropyl]-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162853116
(3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one
CID 16719355
(2-methyl-6-oxopiperidin-2-yl)methyl formate
CID 174945430
(4bS,8aS,9R)-1-hydroxy-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-dione
CID 50908345
(8-hydroxy-9-methoxy-1,4a-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl acetate
CID 162857157

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate?
The IUPAC name of [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate (CID 162895502) is [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate.
What is the SMILES notation for [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate?
The canonical SMILES for [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate is C[C@H](O)CC1=C(O)C2=CC(=O)[C@H]3[C@@](C)(COC=O)CCC[C@]3(C)C2=C(O)C1=O.
What is the InChIKey of [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate?
The InChIKey is OYRCBHVWIXQNCI-GWXWPONQSA-N. The full InChI is InChI=1S/C21H26O7/c1-11(23)7-13-16(25)12-8-14(24)19-20(2,9-28-10-22)5-4-6-21(19,3)15(12)18(27)17(13)26/h8,10-11,19,23,25,27H,4-7,9H2,1-3H3/t11-,19-,20+,21+/m0/s1.
What are the key properties of [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate?
[(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate has a molecular weight of 390.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate is sourced from PubChem (CID 162895502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).