[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate

C22H33NO6 — CID 15618050

IUPAC[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NC)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C22H33NO6/c1-8-19(4)12-15(25)22(27)20(5)13(18(2,3)10-9-14(20)24)11-16(21(22,6)29-19)28-17(26)23-7/h8,11,14,16,24,27H,1,9-10,12H2,2-7H3,(H,23,26)/t14-,16-,19-,20+,21+,22-/m0/s1
InChIKeyJODDUKXIWIOLDE-YJFMGZOXSA-N
MW407.51 g/mol
LogP2.26
Rot. Bonds2

About [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate

[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate (PubChem CID 15618050) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate
PubChem CID15618050
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NC)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C22H33NO6/c1-8-19(4)12-15(25)22(27)20(5)13(18(2,3)10-9-14(20)24)11-16(21(22,6)29-19)28-17(26)23-7/h8,11,14,16,24,27H,1,9-10,12H2,2-7H3,(H,23,26)/t14-,16-,19-,20+,21+,22-/m0/s1
InChIKeyJODDUKXIWIOLDE-YJFMGZOXSA-N
XLogP2.26
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate?
The IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate (CID 15618050) is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate.
What is the SMILES notation for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate?
The canonical SMILES for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NC)C=C1C(C)(C)CC[C@H](O)[C@@]12C.
What is the InChIKey of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate?
The InChIKey is JODDUKXIWIOLDE-YJFMGZOXSA-N. The full InChI is InChI=1S/C22H33NO6/c1-8-19(4)12-15(25)22(27)20(5)13(18(2,3)10-9-14(20)24)11-16(21(22,6)29-19)28-17(26)23-7/h8,11,14,16,24,27H,1,9-10,12H2,2-7H3,(H,23,26)/t14-,16-,19-,20+,21+,22-/m0/s1.
What are the key properties of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate?
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate has a molecular weight of 407.51 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] N-methylcarbamate is sourced from PubChem (CID 15618050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).