(1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one

C27H42O4 — CID 162952693

IUPAC(1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
SMILESCC1(C)OC(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H42O4/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(28)30-23)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)31-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27-/m1/s1
InChIKeyJAYMFFBUWLQDCM-YHHBCDBUSA-N
MW430.63 g/mol
LogP6.06
Rot. Bonds1

About (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one

(1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one (PubChem CID 162952693) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one.

Molecular Properties

Compound Name(1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
PubChem CID162952693
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
SMILESCC1(C)OC(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H42O4/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(28)30-23)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)31-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27-/m1/s1
InChIKeyJAYMFFBUWLQDCM-YHHBCDBUSA-N
XLogP6.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one with MolForge

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Related Compounds

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(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-dione
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CID 124222297
2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
CID 44582914
(1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2,6,6-trimethyloxan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane-5,9,17-trione
CID 145985696
ethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 76332083
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 76335695
[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one?
The IUPAC name of (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one (CID 162952693) is (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one.
What is the SMILES notation for (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one?
The canonical SMILES for (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one is CC1(C)OC(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one?
The InChIKey is JAYMFFBUWLQDCM-YHHBCDBUSA-N. The full InChI is InChI=1S/C27H42O4/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(28)30-23)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)31-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27-/m1/s1.
What are the key properties of (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one?
(1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one has a molecular weight of 430.63 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one is sourced from PubChem (CID 162952693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).